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NCID-ZINC00347958

 MMsINC code: MMs02214405
Type: Neutral
Formula: C11H11NO3
SMILES:   O1N=C(CC1OC(=O)C)c1ccccc1
InChI:   InChI=1/C11H11NO3/c1-8(13)14-11-7-10(12-15-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.24436  SlogP: 1.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239641  Sterimol/B1: 2.57003  Sterimol/B2: 3.54277  Sterimol/B3: 3.54931
  Sterimol/B4: 4.02134  Sterimol/L: 15.0179 
 
 Surface and Volume Properties
  Accessible surface: 419.873  Positive charged surface: 233.918  Negative charged surface: 185.955  Volume: 193.375
  Hydrophobic surface: 329.265  Hydrophilic surface: 90.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.