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INDOFINE-ZINC04349900

 MMsINC code: MMs02092133
Type: Neutral
Formula: C30H48O4
SMILES:   OC1CCC2(C(C1(C)C)C(O)CC1(C2CC=C2C3CC(CCC3(CCC12C)C(O)=O)(C)C
)C)C
InChI:   InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.71 g/mol  logS: -6.96364  SlogP: 6.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13287  Sterimol/B1: 2.9861  Sterimol/B2: 3.30816  Sterimol/B3: 5.22164
  Sterimol/B4: 7.04818  Sterimol/L: 16.7962 
 
 Surface and Volume Properties
  Accessible surface: 659.628  Positive charged surface: 477.737  Negative charged surface: 181.892  Volume: 479.375
  Hydrophobic surface: 427.938  Hydrophilic surface: 231.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02092134
INDOFINE-ZINC04349900