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MICROSOURCE-ZINC03978151

 MMsINC code: MMs02188785
Type: Neutral
Formula: C30H48O3
SMILES:   O1C(C)(C)C1C(O)CC(C)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(=O
)CC1)C)C
InChI:   InChI=1/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20+,22+,23-,25-,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.25137  SlogP: 6.7252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100114  Sterimol/B1: 2.08893  Sterimol/B2: 5.33526  Sterimol/B3: 5.59977
  Sterimol/B4: 6.14404  Sterimol/L: 19.6919 
 
 Surface and Volume Properties
  Accessible surface: 703.444  Positive charged surface: 479.958  Negative charged surface: 223.486  Volume: 481.375
  Hydrophobic surface: 548.374  Hydrophilic surface: 155.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.