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PUBCHEM-ZINC05455506

 MMsINC code: MMs03274446
Type: Ionized
Formula: C9H22NO2+
SMILES:   O(CCCC(O)C[NH2+]C(C)C)C
InChI:   InChI=1/C9H21NO2/c1-8(2)10-7-9(11)5-4-6-12-3/h8-11H,4-7H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -0.33115  SlogP: -0.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535891  Sterimol/B1: 2.15967  Sterimol/B2: 2.65277  Sterimol/B3: 3.83615
  Sterimol/B4: 4.69348  Sterimol/L: 15.7089 
 
 Surface and Volume Properties
  Accessible surface: 445.288  Positive charged surface: 379.341  Negative charged surface: 65.9474  Volume: 202.25
  Hydrophobic surface: 345.963  Hydrophilic surface: 99.325
 
 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:


MMs03274445
PUBCHEM-ZINC05455506