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NCID-ZINC01845609

 MMsINC code: MMs02371160
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(C(=O)NCCCC)C)C(=O)C
InChI:   InChI=1/C9H17NO3/c1-4-5-6-10-9(12)7(2)13-8(3)11/h7H,4-6H2,1-3H3,(H,10,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=13.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.55005  SlogP: 0.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418821  Sterimol/B1: 2.85918  Sterimol/B2: 3.44625  Sterimol/B3: 3.4797
  Sterimol/B4: 3.73453  Sterimol/L: 15.4015 
 
 Surface and Volume Properties
  Accessible surface: 441.767  Positive charged surface: 306.587  Negative charged surface: 135.18  Volume: 194.75
  Hydrophobic surface: 312.181  Hydrophilic surface: 129.586
 
 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.