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SPECS-ZINC05037510

 MMsINC code: MMs03943747
Type: Neutral
Formula: C21H34O4
SMILES:   OC1(C2CC3(C(CC2)C2(C(CC3)C(CCC2)(C(OC)=O)C)C)C1)CO
InChI:   InChI=1/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -4.92875  SlogP: 3.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192625  Sterimol/B1: 2.8076  Sterimol/B2: 4.09524  Sterimol/B3: 5.13376
  Sterimol/B4: 5.75192  Sterimol/L: 15.4531 
 
 Surface and Volume Properties
  Accessible surface: 546.786  Positive charged surface: 436.765  Negative charged surface: 110.021  Volume: 349.125
  Hydrophobic surface: 429.167  Hydrophilic surface: 117.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.