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NCID-ZINC04962941

 MMsINC code: MMs02419555
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C17H20N2O5/c1-11-8-18(15-7-13(21)14(10-20)24-15)17(23)19(16(11)22)9-12-5-3-2-4-6-12/h2-6,8,13-15,20-21H,7,9-10H2,1H3/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=59.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -1.95482  SlogP: 1.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081793  Sterimol/B1: 2.10088  Sterimol/B2: 3.05298  Sterimol/B3: 4.09805
  Sterimol/B4: 9.87345  Sterimol/L: 14.8352 
 
 Surface and Volume Properties
  Accessible surface: 569.853  Positive charged surface: 383.987  Negative charged surface: 185.866  Volume: 308.875
  Hydrophobic surface: 418.408  Hydrophilic surface: 151.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.