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MAYBRIDGE-ZINC00075917

 MMsINC code: MMs02128027
Type: Neutral
Formula: C11H12N2O3
SMILES:   o1nc(OC(=O)N(C)C)c2cc(ccc12)C
InChI:   InChI=1/C11H12N2O3/c1-7-4-5-9-8(6-7)10(12-16-9)15-11(14)13(2)3/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.74448  SlogP: 2.19662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138968  Sterimol/B1: 2.24723  Sterimol/B2: 2.51229  Sterimol/B3: 2.51485
  Sterimol/B4: 6.44705  Sterimol/L: 13.6262 
 
 Surface and Volume Properties
  Accessible surface: 437.694  Positive charged surface: 293.974  Negative charged surface: 138.092  Volume: 205.875
  Hydrophobic surface: 372.943  Hydrophilic surface: 64.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.