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SIAL-ZINC00625971

 MMsINC code: MMs03913215
Type: Neutral
Formula: C23H34O3
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17-,18+,19-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.4362  SlogP: 4.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29004  Sterimol/B1: 2.35096  Sterimol/B2: 4.70666  Sterimol/B3: 5.24703
  Sterimol/B4: 6.06952  Sterimol/L: 12.6873 
 
 Surface and Volume Properties
  Accessible surface: 498.602  Positive charged surface: 358.21  Negative charged surface: 140.392  Volume: 349.5
  Hydrophobic surface: 380.015  Hydrophilic surface: 118.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.