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CHEMBRIDGE-ZINC04845928

 MMsINC code: MMs00802355
Type: Neutral
Formula: C19H21ClN2O3
SMILES:   Clc1cc(NC(=O)CCN2C(=O)C3C(C4CC3CC4)C2=O)c(cc1)C
InChI:   InChI=1/C19H21ClN2O3/c1-10-2-5-13(20)9-14(10)21-15(23)6-7-22-18(24)16-11-3-4-12(8-11)17(16)19(22)25/h2,5,9,11-12,16-17H,3-4,6-8H2,1H3,(H,21,23)/t11-,12+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.841 g/mol  logS: -4.47534  SlogP: 3.00812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437698  Sterimol/B1: 2.02723  Sterimol/B2: 3.79225  Sterimol/B3: 3.94883
  Sterimol/B4: 7.77425  Sterimol/L: 17.7938 
 
 Surface and Volume Properties
  Accessible surface: 601.251  Positive charged surface: 345.922  Negative charged surface: 255.33  Volume: 328.125
  Hydrophobic surface: 497.491  Hydrophilic surface: 103.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.