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CHEMBLOCK-ZINC02522357

 MMsINC code: MMs00532792
Type: Neutral
Formula: C13H25NO2
SMILES:   O=C(CC(C)C)CN(C(C)(C)C)CC(=O)C
InChI:   InChI=1/C13H25NO2/c1-10(2)7-12(16)9-14(8-11(3)15)13(4,5)6/h10H,7-9H2,1-6H3

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Potential Energy
Epot(MMFF94)=102.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -2.37969  SlogP: 2.2911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125473  Sterimol/B1: 2.44581  Sterimol/B2: 3.10629  Sterimol/B3: 4.17204
  Sterimol/B4: 5.96945  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 475.664  Positive charged surface: 334.413  Negative charged surface: 141.251  Volume: 250.5
  Hydrophobic surface: 354.381  Hydrophilic surface: 121.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00532793
CHEMBLOCK-ZINC02522357