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PUBCHEM-ZINC06223766

 MMsINC code: MMs03618818
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C21H24ClNO3/c1-2-26-19-11-4-3-10-18(19)20(15-7-5-9-17(22)13-15)23-12-6-8-16(14-23)21(24)25/h3-5,7,9-11,13,16,20H,2,6,8,12,14H2,1H3,(H,24,25)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -4.44081  SlogP: 4.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273728  Sterimol/B1: 2.30806  Sterimol/B2: 3.60943  Sterimol/B3: 7.36088
  Sterimol/B4: 7.84565  Sterimol/L: 14.0146 
 
 Surface and Volume Properties
  Accessible surface: 622.354  Positive charged surface: 377.038  Negative charged surface: 245.316  Volume: 358.375
  Hydrophobic surface: 508.468  Hydrophilic surface: 113.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.