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NCID-ZINC01727779

 MMsINC code: MMs02351297
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(CC(=O)NCCCC)C
InChI:   InChI=1/C9H17NO3/c1-3-4-5-10-8(11)6-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.74656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.76876  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365637  Sterimol/B1: 2.90259  Sterimol/B2: 3.04322  Sterimol/B3: 3.35237
  Sterimol/B4: 3.74972  Sterimol/L: 15.5099 
 
 Surface and Volume Properties
  Accessible surface: 428.955  Positive charged surface: 311.22  Negative charged surface: 117.734  Volume: 192.5
  Hydrophobic surface: 253.532  Hydrophilic surface: 175.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02351298
NCID-ZINC01727779