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ENAMINE-ZINC05014422

 MMsINC code: MMs01574336
Type: Neutral
Formula: C16H16ClNO3
SMILES:   Clc1ccc(cc1)C1(CC1)C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C16H16ClNO3/c1-10-14(11(2)21-18-10)9-20-15(19)16(7-8-16)12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.761 g/mol  logS: -3.9049  SlogP: 3.98624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183131  Sterimol/B1: 2.35521  Sterimol/B2: 4.17838  Sterimol/B3: 5.73162
  Sterimol/B4: 6.95269  Sterimol/L: 12.4627 
 
 Surface and Volume Properties
  Accessible surface: 531.857  Positive charged surface: 252.028  Negative charged surface: 279.83  Volume: 284
  Hydrophobic surface: 435.089  Hydrophilic surface: 96.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.