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ENAMINE-ZINC03374673

 MMsINC code: MMs01403623
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1cc(ccc1)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C16H19ClN2O2/c1-11-5-2-3-8-16(11)14(20)19(15(21)18-16)10-12-6-4-7-13(17)9-12/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,18,21)/t11-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.793 g/mol  logS: -4.20959  SlogP: 3.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145414  Sterimol/B1: 1.969  Sterimol/B2: 3.93683  Sterimol/B3: 4.50855
  Sterimol/B4: 6.73854  Sterimol/L: 13.6121 
 
 Surface and Volume Properties
  Accessible surface: 510.352  Positive charged surface: 288.331  Negative charged surface: 222.021  Volume: 285.125
  Hydrophobic surface: 420.616  Hydrophilic surface: 89.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.