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NANOSIN-ZINC04748032

 MMsINC code: MMs02211389
Type: Neutral
Formula: C11H16N2O4
SMILES:   OC1CC(N2C=CC(=O)NC2=O)CCC1CO
InChI:   InChI=1/C11H16N2O4/c14-6-7-1-2-8(5-9(7)15)13-4-3-10(16)12-11(13)17/h3-4,7-9,14-15H,1-2,5-6H2,(H,12,16,17)/t7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -0.73246  SlogP: -0.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328703  Sterimol/B1: 2.50286  Sterimol/B2: 3.65495  Sterimol/B3: 3.9421
  Sterimol/B4: 5.94252  Sterimol/L: 11.401 
 
 Surface and Volume Properties
  Accessible surface: 405.042  Positive charged surface: 279.296  Negative charged surface: 125.746  Volume: 212.125
  Hydrophobic surface: 229.737  Hydrophilic surface: 175.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.