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NANOSIN-ZINC02031583

 MMsINC code: MMs02202164
Type: Neutral
Formula: C13H18N2O5
SMILES:   O(CCNC(OCCC)=O)C(=O)N(O)c1ccccc1
InChI:   InChI=1/C13H18N2O5/c1-2-9-19-12(16)14-8-10-20-13(17)15(18)11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -2.24555  SlogP: 2.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021869  Sterimol/B1: 3.02052  Sterimol/B2: 3.09299  Sterimol/B3: 3.11279
  Sterimol/B4: 6.04969  Sterimol/L: 18.8799 
 
 Surface and Volume Properties
  Accessible surface: 567.65  Positive charged surface: 383.402  Negative charged surface: 184.248  Volume: 266.75
  Hydrophobic surface: 403.517  Hydrophilic surface: 164.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.