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NCID-ZINC04744081

 MMsINC code: MMs02399780
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,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)=157.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.66211  SlogP: 4.2651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139623  Sterimol/B1: 3.44845  Sterimol/B2: 3.93036  Sterimol/B3: 4.89626
  Sterimol/B4: 7.21054  Sterimol/L: 14.8114 
 
 Surface and Volume Properties
  Accessible surface: 573.394  Positive charged surface: 365.694  Negative charged surface: 207.7  Volume: 367.625
  Hydrophobic surface: 444.528  Hydrophilic surface: 128.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.