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NCID-ZINC05464005

 MMsINC code: MMs02464608
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C)C1CCCCC1C(N)C(O)=O
InChI:   InChI=1/C9H17NO3/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=37.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.76608  SlogP: 0.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265014  Sterimol/B1: 1.98651  Sterimol/B2: 2.50931  Sterimol/B3: 4.46178
  Sterimol/B4: 6.87463  Sterimol/L: 10.1749 
 
 Surface and Volume Properties
  Accessible surface: 371.624  Positive charged surface: 293.494  Negative charged surface: 78.1304  Volume: 186.5
  Hydrophobic surface: 242.503  Hydrophilic surface: 129.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.