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ENAMINE-ZINC03374676

 MMsINC code: MMs01403626
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7146 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: 0.152009  Sterimol/B1: 2.54212  Sterimol/B2: 2.83057  Sterimol/B3: 4.5706
  Sterimol/B4: 7.17643  Sterimol/L: 13.0062 
 
 Surface and Volume Properties
  Accessible surface: 509.707  Positive charged surface: 296.234  Negative charged surface: 213.474  Volume: 285.5
  Hydrophobic surface: 419.248  Hydrophilic surface: 90.459
 
 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.