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KEYORGANICS-ZINC04073706

 MMsINC code: MMs02121230
Type: Neutral
Formula: C18H21Cl2NO
SMILES:   Clc1ccc(cc1)C(O)(CNC(CC)C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H21Cl2NO/c1-3-13(2)21-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,21-22H,3,12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.278 g/mol  logS: -5.01551  SlogP: 4.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197915  Sterimol/B1: 3.30481  Sterimol/B2: 4.72291  Sterimol/B3: 5.45705
  Sterimol/B4: 6.94561  Sterimol/L: 14.4733 
 
 Surface and Volume Properties
  Accessible surface: 568.78  Positive charged surface: 287.222  Negative charged surface: 281.558  Volume: 325.125
  Hydrophobic surface: 497.852  Hydrophilic surface: 70.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02121231
KEYORGANICS-ZINC04073706