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PUBCHEM-ZINC04203185

 MMsINC code: MMs03099483
Type: Ionized
Formula: C10H20NO2+
SMILES:   O(C(=O)C1[NH2+]CC(C1)C(C)C)CC
InChI:   InChI=1/C10H19NO2/c1-4-13-10(12)9-5-8(6-11-9)7(2)3/h7-9,11H,4-6H2,1-3H3/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -1.85306  SlogP: 0.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103252  Sterimol/B1: 3.1052  Sterimol/B2: 3.34678  Sterimol/B3: 3.4227
  Sterimol/B4: 5.64864  Sterimol/L: 13.0681 
 
 Surface and Volume Properties
  Accessible surface: 424.402  Positive charged surface: 335.879  Negative charged surface: 88.5237  Volume: 202.75
  Hydrophobic surface: 292.945  Hydrophilic surface: 131.457
 
 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:


MMs03099482
PUBCHEM-ZINC04203185