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NCID-ZINC05463999

 MMsINC code: MMs02464605
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6123 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: 0.246049  Sterimol/B1: 2.33021  Sterimol/B2: 2.52497  Sterimol/B3: 4.37043
  Sterimol/B4: 6.77967  Sterimol/L: 9.95715 
 
 Surface and Volume Properties
  Accessible surface: 377.714  Positive charged surface: 290.473  Negative charged surface: 87.2411  Volume: 185.5
  Hydrophobic surface: 245.643  Hydrophilic surface: 132.071
 
 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.