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NCID-ZINC05182348

 MMsINC code: MMs02446779
Type: Neutral
Formula: C17H18N2O7
SMILES:   O1C(COC(Oc2ccccc2)=O)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O7/c1-10-8-19(16(22)18-15(10)21)14-7-12(20)13(26-14)9-24-17(23)25-11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,22)/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=58.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.338 g/mol  logS: -2.71277  SlogP: 1.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571612  Sterimol/B1: 2.36798  Sterimol/B2: 3.1105  Sterimol/B3: 4.30276
  Sterimol/B4: 8.95608  Sterimol/L: 17.8205 
 
 Surface and Volume Properties
  Accessible surface: 605.911  Positive charged surface: 370.552  Negative charged surface: 235.359  Volume: 312.5
  Hydrophobic surface: 385.264  Hydrophilic surface: 220.647
 
 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.