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NCID-ZINC04972403

 MMsINC code: MMs02421113
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1NC(CC1)C(OC(C)C)=O
InChI:   InChI=1/C8H13NO3/c1-5(2)12-8(11)6-3-4-7(10)9-6/h5-6H,3-4H2,1-2H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.05823  SlogP: 0.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109523  Sterimol/B1: 2.29558  Sterimol/B2: 2.76059  Sterimol/B3: 3.91828
  Sterimol/B4: 3.99099  Sterimol/L: 12.1285 
 
 Surface and Volume Properties
  Accessible surface: 379.229  Positive charged surface: 256.382  Negative charged surface: 122.848  Volume: 168.5
  Hydrophobic surface: 227.254  Hydrophilic surface: 151.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.