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NCID-ZINC01643254

 MMsINC code: MMs02284768
Type: Neutral
Formula: C14H16N2O4
SMILES:   Oc1cc(ccc1O)CC1NC(=O)C2N(CCC2)C1=O
InChI:   InChI=1/C14H16N2O4/c17-11-4-3-8(7-12(11)18)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,15,19)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -1.63638  SlogP: 0.12967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558863  Sterimol/B1: 2.87157  Sterimol/B2: 2.98913  Sterimol/B3: 3.35038
  Sterimol/B4: 5.7782  Sterimol/L: 14.8573 
 
 Surface and Volume Properties
  Accessible surface: 482.314  Positive charged surface: 315.675  Negative charged surface: 166.638  Volume: 250.5
  Hydrophobic surface: 291.938  Hydrophilic surface: 190.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.