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PUBCHEM-ZINC05566889

 MMsINC code: MMs03308811
Type: Ionized
Formula: C9H18NO3+
SMILES:   OC1C(O)C2[NH+](CC1O)CCCC2
InChI:   InChI=1/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/p+1/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: 0.24059  SlogP: -2.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180576  Sterimol/B1: 3.03977  Sterimol/B2: 3.39497  Sterimol/B3: 3.66213
  Sterimol/B4: 4.47293  Sterimol/L: 10.7008 
 
 Surface and Volume Properties
  Accessible surface: 370.256  Positive charged surface: 310.333  Negative charged surface: 59.9233  Volume: 183.625
  Hydrophobic surface: 236.396  Hydrophilic surface: 133.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03308810
PUBCHEM-ZINC05566889