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IBS-ZINC05092239

 MMsINC code: MMs01921891
Type: Neutral
Formula: C16H18ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(CN2CCCC2)c1O
InChI:   InChI=1/C16H18ClNO3/c1-2-10-7-14(19)21-16-11(10)8-13(17)15(20)12(16)9-18-5-3-4-6-18/h7-8,20H,2-6,9H2,1H3

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Potential Energy
Epot(MMFF94)=68.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.777 g/mol  logS: -4.41279  SlogP: 3.6202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782804  Sterimol/B1: 2.95101  Sterimol/B2: 4.00221  Sterimol/B3: 4.91693
  Sterimol/B4: 6.27585  Sterimol/L: 14.6213 
 
 Surface and Volume Properties
  Accessible surface: 515.399  Positive charged surface: 322.662  Negative charged surface: 192.737  Volume: 283.125
  Hydrophobic surface: 398.485  Hydrophilic surface: 116.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01921892
IBS-ZINC05092239