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NCID-ZINC04748312

 MMsINC code: MMs02400271
Type: Neutral
Formula: C21H29ClO2
SMILES:   ClC=1CCC2(C3C(C4CCC(OC(=O)C)C4(CC3)C)CC=C2C=1)C
InChI:   InChI=1/C21H29ClO2/c1-13(23)24-19-7-6-17-16-5-4-14-12-15(22)8-10-20(14,2)18(16)9-11-21(17,19)3/h4,12,16-19H,5-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.914 g/mol  logS: -5.57222  SlogP: 5.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101972  Sterimol/B1: 2.56074  Sterimol/B2: 3.1921  Sterimol/B3: 4.07006
  Sterimol/B4: 6.04529  Sterimol/L: 17.9471 
 
 Surface and Volume Properties
  Accessible surface: 572.603  Positive charged surface: 360.875  Negative charged surface: 211.728  Volume: 345.125
  Hydrophobic surface: 497.075  Hydrophilic surface: 75.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.