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PUBCHEM-ZINC04203181

 MMsINC code: MMs03099478
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1[NH2+]CC(C1)CC)CC
InChI:   InChI=1/C9H17NO2/c1-3-7-5-8(10-6-7)9(11)12-4-2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.33784  SlogP: -0.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10281  Sterimol/B1: 2.43082  Sterimol/B2: 2.51893  Sterimol/B3: 4.16198
  Sterimol/B4: 5.43559  Sterimol/L: 12.9437 
 
 Surface and Volume Properties
  Accessible surface: 408.212  Positive charged surface: 327.324  Negative charged surface: 80.8872  Volume: 183.75
  Hydrophobic surface: 290.298  Hydrophilic surface: 117.914
 
 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:


MMs03099477
PUBCHEM-ZINC04203181