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NCID-ZINC05080319

 MMsINC code: MMs02436994
Type: Neutral
Formula: C23H32O5
SMILES:   OC1C2(C(CC1C(=O)COC(=O)C)C1C(CC2)C2(C(CC(=O)CC2)C=C1)C)C
InChI:   InChI=1/C23H32O5/c1-13(24)28-12-20(26)17-11-19-16-5-4-14-10-15(25)6-8-22(14,2)18(16)7-9-23(19,3)21(17)27/h4-5,14,16-19,21,27H,6-12H2,1-3H3/t14-,16-,17+,18-,19-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -3.68388  SlogP: 3.0934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15049  Sterimol/B1: 2.53918  Sterimol/B2: 3.90501  Sterimol/B3: 4.29048
  Sterimol/B4: 8.36631  Sterimol/L: 16.4268 
 
 Surface and Volume Properties
  Accessible surface: 602.835  Positive charged surface: 414.54  Negative charged surface: 188.295  Volume: 374.25
  Hydrophobic surface: 430.186  Hydrophilic surface: 172.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.