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NCID-ZINC02531055

 MMsINC code: MMs02380248
Type: Neutral
Formula: C10H17NO3
SMILES:   OC1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.35353  SlogP: 0.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19213  Sterimol/B1: 2.44995  Sterimol/B2: 2.8933  Sterimol/B3: 3.90102
  Sterimol/B4: 5.79413  Sterimol/L: 11.9054 
 
 Surface and Volume Properties
  Accessible surface: 387.104  Positive charged surface: 330.659  Negative charged surface: 56.4448  Volume: 192.5
  Hydrophobic surface: 326.47  Hydrophilic surface: 60.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02380249
NCID-ZINC02531055