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CHEMBRIDGE-ZINC04657569

 MMsINC code: MMs00774895
Type: Neutral
Formula: C19H24ClNO3
SMILES:   Clc1cc(cc(OC)c1OCC)CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C19H24ClNO3/c1-4-24-19-16(20)10-14(11-17(19)23-3)12-21-13(2)18(22)15-8-6-5-7-9-15/h5-11,13,18,21-22H,4,12H2,1-3H3/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.858 g/mol  logS: -4.18021  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293751  Sterimol/B1: 3.4599  Sterimol/B2: 3.47293  Sterimol/B3: 4.40048
  Sterimol/B4: 6.25629  Sterimol/L: 19.7446 
 
 Surface and Volume Properties
  Accessible surface: 634.888  Positive charged surface: 403.914  Negative charged surface: 230.974  Volume: 340
  Hydrophobic surface: 533.563  Hydrophilic surface: 101.325
 
 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


MMs00774896
CHEMBRIDGE-ZINC04657569