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NCID-ZINC05369021

 MMsINC code: MMs02455208
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4C\C(=C\OC)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H32O4/c1-14(24)27-17-7-9-22(2)16(12-17)5-6-18-19(22)8-10-23(3)20(18)11-15(13-26-4)21(23)25/h5,13,17-20H,6-12H2,1-4H3/b15-13+/t17-,18-,19-,20-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.23024  SlogP: 4.5902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882636  Sterimol/B1: 2.66535  Sterimol/B2: 4.63139  Sterimol/B3: 4.90113
  Sterimol/B4: 5.20011  Sterimol/L: 19.2624 
 
 Surface and Volume Properties
  Accessible surface: 619.117  Positive charged surface: 442.303  Negative charged surface: 176.814  Volume: 373.5
  Hydrophobic surface: 506.52  Hydrophilic surface: 112.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.