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PUBCHEM-ZINC01101500

 MMsINC code: MMs02770302
Type: Neutral
Formula: C16H15NO4
SMILES:   O1c2c(OCC1C(=O)NOCc1ccccc1)cccc2
InChI:   InChI=1/C16H15NO4/c18-16(17-20-10-12-6-2-1-3-7-12)15-11-19-13-8-4-5-9-14(13)21-15/h1-9,15H,10-11H2,(H,17,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=92.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.82951  SlogP: 2.3408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342997  Sterimol/B1: 2.98613  Sterimol/B2: 3.54985  Sterimol/B3: 3.96616
  Sterimol/B4: 4.06086  Sterimol/L: 18.5407 
 
 Surface and Volume Properties
  Accessible surface: 541.892  Positive charged surface: 318.759  Negative charged surface: 223.133  Volume: 266.75
  Hydrophobic surface: 456.492  Hydrophilic surface: 85.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.