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NCID-ZINC01598112

 MMsINC code: MMs02251798
Type: Ionized
Formula: C19H21N2O7-
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C([O-])C1N1C=CC(OCC)=NC1=O
InChI:   InChI=1/C19H21N2O7/c1-2-25-13-8-9-21(19(24)20-13)17-15(23)14(22)16-12(27-17)10-26-18(28-16)11-6-4-3-5-7-11/h3-9,12,14-18,22H,2,10H2,1H3/q-1/t12-,14-,15+,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.384 g/mol  logS: -2.88604  SlogP: 1.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814944  Sterimol/B1: 2.46625  Sterimol/B2: 3.57192  Sterimol/B3: 4.18845
  Sterimol/B4: 7.72412  Sterimol/L: 19.0957 
 
 Surface and Volume Properties
  Accessible surface: 623.111  Positive charged surface: 387.91  Negative charged surface: 235.201  Volume: 347.125
  Hydrophobic surface: 462.027  Hydrophilic surface: 161.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 6
 
 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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Parent related molecule:


MMs02251797
NCID-ZINC01598112