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AURORAFEINCHEMIE-ZINC04023037

 MMsINC code: MMs00460717
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C
InChI:   InChI=1/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.24542  SlogP: 2.7192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175501  Sterimol/B1: 1.9952  Sterimol/B2: 3.86699  Sterimol/B3: 4.97288
  Sterimol/B4: 6.85068  Sterimol/L: 16.6883 
 
 Surface and Volume Properties
  Accessible surface: 561.666  Positive charged surface: 394.545  Negative charged surface: 167.12  Volume: 372.125
  Hydrophobic surface: 362.554  Hydrophilic surface: 199.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.