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NANOSIN-ZINC01280709

 MMsINC code: MMs02193789
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C(CCC1N1C=CC(=O)NC1=O)COC(=O)CC
InChI:   InChI=1/C12H16N2O5/c1-2-11(16)18-7-8-3-4-10(19-8)14-6-5-9(15)13-12(14)17/h5-6,8,10H,2-4,7H2,1H3,(H,13,15,17)/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.50314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -1.50011  SlogP: 0.5102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851121  Sterimol/B1: 3.28726  Sterimol/B2: 3.37059  Sterimol/B3: 3.70422
  Sterimol/B4: 6.35089  Sterimol/L: 15.1405 
 
 Surface and Volume Properties
  Accessible surface: 496.456  Positive charged surface: 324.618  Negative charged surface: 171.837  Volume: 241.125
  Hydrophobic surface: 317.444  Hydrophilic surface: 179.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.