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KEYORGANICS-ZINC04025245

 MMsINC code: MMs02117407
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)CC(NCCCn1ccnc1)C(O)=O
InChI:   InChI=1/C16H18ClN3O3/c17-13-4-2-12(3-5-13)15(21)10-14(16(22)23)19-6-1-8-20-9-7-18-11-20/h2-5,7,9,11,14,19H,1,6,8,10H2,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -2.56312  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434328  Sterimol/B1: 2.50856  Sterimol/B2: 3.1148  Sterimol/B3: 3.72692
  Sterimol/B4: 8.44167  Sterimol/L: 17.8677 
 
 Surface and Volume Properties
  Accessible surface: 599.914  Positive charged surface: 368.516  Negative charged surface: 231.398  Volume: 309.375
  Hydrophobic surface: 445.717  Hydrophilic surface: 154.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.