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PUBCHEM-ZINC06050062

 MMsINC code: MMs03514691
Type: Neutral
Formula: C23H28ClNO3
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2ccc(cc2)C(C)C)c(OC)cc1
InChI:   InChI=1/C23H28ClNO3/c1-15(2)16-7-9-17(10-8-16)22(19-14-18(24)11-12-21(19)28-3)25-13-5-4-6-20(25)23(26)27/h7-12,14-15,20,22H,4-6,13H2,1-3H3,(H,26,27)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.934 g/mol  logS: -6.06325  SlogP: 5.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205449  Sterimol/B1: 4.54004  Sterimol/B2: 5.49333  Sterimol/B3: 6.30035
  Sterimol/B4: 7.09153  Sterimol/L: 14.5027 
 
 Surface and Volume Properties
  Accessible surface: 653.697  Positive charged surface: 431.02  Negative charged surface: 222.677  Volume: 387.625
  Hydrophobic surface: 556.173  Hydrophilic surface: 97.524
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03514692
PUBCHEM-ZINC06050062