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NCID-ZINC00120592

 MMsINC code: MMs02213469
Type: Neutral
Formula: C10H14N2O4
SMILES:   O1C(CCC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.17848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.69722  SlogP: -0.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677744  Sterimol/B1: 2.14231  Sterimol/B2: 2.92094  Sterimol/B3: 3.33619
  Sterimol/B4: 6.77659  Sterimol/L: 12.3443 
 
 Surface and Volume Properties
  Accessible surface: 424.95  Positive charged surface: 290.899  Negative charged surface: 134.052  Volume: 202.5
  Hydrophobic surface: 256.135  Hydrophilic surface: 168.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.