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ENAMINE-ZINC06652015

 MMsINC code: MMs01692613
Type: Tautomer
Formula: C13H16ClNO2
SMILES:   Clc1ccc(cc1)C(=O)\C=C(/NCCOC)\C
InChI:   InChI=1/C13H16ClNO2/c1-10(15-7-8-17-2)9-13(16)11-3-5-12(14)6-4-11/h3-6,9,15H,7-8H2,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.729 g/mol  logS: -2.91239  SlogP: 2.6625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178964  Sterimol/B1: 2.06643  Sterimol/B2: 2.41604  Sterimol/B3: 3.18703
  Sterimol/B4: 6.87859  Sterimol/L: 16.7635 
 
 Surface and Volume Properties
  Accessible surface: 499.134  Positive charged surface: 304.73  Negative charged surface: 194.404  Volume: 244.75
  Hydrophobic surface: 450.879  Hydrophilic surface: 48.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01692612
ENAMINE-ZINC06652015