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NCID-ZINC01671847

 MMsINC code: MMs02307944
Type: Ionized
Formula: C8H18NO3+
SMILES:   O(C(=O)CC(O)C[NH+](C)C)CC
InChI:   InChI=1/C8H17NO3/c1-4-12-8(11)5-7(10)6-9(2)3/h7,10H,4-6H2,1-3H3/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=8.70349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.1212  SlogP: -1.555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635138  Sterimol/B1: 2.8065  Sterimol/B2: 2.83224  Sterimol/B3: 3.52035
  Sterimol/B4: 3.64948  Sterimol/L: 14.2592 
 
 Surface and Volume Properties
  Accessible surface: 417.555  Positive charged surface: 354.901  Negative charged surface: 62.6538  Volume: 185.125
  Hydrophobic surface: 282.089  Hydrophilic surface: 135.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02307943
NCID-ZINC01671847