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NCID-ZINC04403983

 MMsINC code: MMs02384992
Type: Neutral
Formula: C23H32O4
SMILES:   OC1C2C(C3CC\C(=C/COC(=O)C)\C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H32O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h9,12,18-21,26H,4-8,10-11,13H2,1-3H3/b15-9+/t18-,19-,20-,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.55354  SlogP: 3.9786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101583  Sterimol/B1: 2.63777  Sterimol/B2: 2.96333  Sterimol/B3: 5.64496
  Sterimol/B4: 5.9377  Sterimol/L: 18.5197 
 
 Surface and Volume Properties
  Accessible surface: 611.761  Positive charged surface: 417.805  Negative charged surface: 193.956  Volume: 370.625
  Hydrophobic surface: 456.055  Hydrophilic surface: 155.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.