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PUBCHEM-ZINC02018859

 MMsINC code: MMs02854479
Type: Neutral
Formula: C21H25ClO3
SMILES:   ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C21H25ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.881 g/mol  logS: -4.90422  SlogP: 4.0658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20922  Sterimol/B1: 2.0256  Sterimol/B2: 2.71674  Sterimol/B3: 5.32906
  Sterimol/B4: 8.35629  Sterimol/L: 13.7137 
 
 Surface and Volume Properties
  Accessible surface: 519.651  Positive charged surface: 290.551  Negative charged surface: 229.1  Volume: 333.875
  Hydrophobic surface: 387.701  Hydrophilic surface: 131.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.