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NCID-ZINC05884300

 MMsINC code: MMs02509645
Type: Neutral
Formula: C11H13NO5
SMILES:   OC1C(O)C(N2C=CC(O)=CC2=O)C=C1CO
InChI:   InChI=1/C11H13NO5/c13-5-6-3-8(11(17)10(6)16)12-2-1-7(14)4-9(12)15/h1-4,8,10-11,13-14,16-17H,5H2/t8-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=60.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -0.31506  SlogP: -1.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195656  Sterimol/B1: 2.40201  Sterimol/B2: 2.99095  Sterimol/B3: 4.42285
  Sterimol/B4: 5.95135  Sterimol/L: 12.3311 
 
 Surface and Volume Properties
  Accessible surface: 424.166  Positive charged surface: 276.093  Negative charged surface: 148.073  Volume: 207.25
  Hydrophobic surface: 181.301  Hydrophilic surface: 242.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.