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PUBCHEM-ZINC05510758

 MMsINC code: MMs03291988
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)CC1CCC([NH3+])CC1)C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6,10H2,1H3/p+1/t7-,8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.22102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.57985  SlogP: 0.3502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697913  Sterimol/B1: 3.01118  Sterimol/B2: 3.03681  Sterimol/B3: 3.23392
  Sterimol/B4: 4.45255  Sterimol/L: 13.2727 
 
 Surface and Volume Properties
  Accessible surface: 398.969  Positive charged surface: 340.757  Negative charged surface: 58.2124  Volume: 184.25
  Hydrophobic surface: 292.503  Hydrophilic surface: 106.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03291987
PUBCHEM-ZINC05510758