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NCID-ZINC05464831

 MMsINC code: MMs02464845
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1[NH+](C(C)C)C(C1)C)C
InChI:   InChI=1/C9H17NO2/c1-6(2)10-7(3)5-8(10)9(11)12-4/h6-8H,5H2,1-4H3/p+1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=38.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.20445  SlogP: -0.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147411  Sterimol/B1: 2.46837  Sterimol/B2: 2.83074  Sterimol/B3: 3.87979
  Sterimol/B4: 6.13397  Sterimol/L: 11.0908 
 
 Surface and Volume Properties
  Accessible surface: 388.458  Positive charged surface: 236.041  Negative charged surface: 79.1704  Volume: 188.375
  Hydrophobic surface: 298.203  Hydrophilic surface: 90.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02464844
NCID-ZINC05464831