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NCID-ZINC01702716

 MMsINC code: MMs02331973
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(CC)c1nc(OCC)ncc1C(O)c1ccccc1
InChI:   InChI=1/C15H18N2O3/c1-3-19-14-12(10-16-15(17-14)20-4-2)13(18)11-8-6-5-7-9-11/h5-10,13,18H,3-4H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.49484  SlogP: 2.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127153  Sterimol/B1: 2.43103  Sterimol/B2: 3.95591  Sterimol/B3: 4.29339
  Sterimol/B4: 9.28359  Sterimol/L: 14.2966 
 
 Surface and Volume Properties
  Accessible surface: 525.694  Positive charged surface: 361.707  Negative charged surface: 163.986  Volume: 271.5
  Hydrophobic surface: 402.657  Hydrophilic surface: 123.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.