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PUBCHEM-ZINC06067805

 MMsINC code: MMs03520763
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.794 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: 0.168692  Sterimol/B1: 2.16652  Sterimol/B2: 3.61764  Sterimol/B3: 5.11525
  Sterimol/B4: 6.50154  Sterimol/L: 15.6094 
 
 Surface and Volume Properties
  Accessible surface: 564.522  Positive charged surface: 390.685  Negative charged surface: 173.837  Volume: 374.5
  Hydrophobic surface: 344.471  Hydrophilic surface: 220.051
 
 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.