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IFLAB-ZINC05258569

 MMsINC code: MMs02087638
Type: Neutral
Formula: C16H23ClN4O5
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN(CC)CC)C(O)=O
InChI:   InChI=1/C16H23ClN4O5/c1-3-20(4-2)8-7-18-14(16(23)24)10-15(22)19-13-9-11(21(25)26)5-6-12(13)17/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=93.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.836 g/mol  logS: -3.3085  SlogP: 1.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122607  Sterimol/B1: 2.68182  Sterimol/B2: 3.19348  Sterimol/B3: 6.22731
  Sterimol/B4: 9.28199  Sterimol/L: 15.6651 
 
 Surface and Volume Properties
  Accessible surface: 659.113  Positive charged surface: 376.128  Negative charged surface: 282.985  Volume: 344.125
  Hydrophobic surface: 408.646  Hydrophilic surface: 250.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.