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NCID-ZINC05431520

MMsINC code: MMs02461065

Type: Neutral
Formula: C23H29ClO4
SMILES:   Clc1c(C)c(C=O)c(O)c(C\C=C(\C=C\C2(C)C(C)C(=O)CCC2C)/C)c1O
InChI:   InChI=1/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.934 g/mol  logS: -6.14243  SlogP: 5.55849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0941887  Sterimol/B1: 3.44595  Sterimol/B2: 3.73947  Sterimol/B3: 5.33982
  Sterimol/B4: 5.76998  Sterimol/L: 17.7608 
 
 Surface and Volume Properties
  Accessible surface: 646.769  Positive charged surface: 391.895  Negative charged surface: 254.873  Volume: 392.625
  Hydrophobic surface: 446.453  Hydrophilic surface: 200.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.