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PUBCHEM-ZINC03634381

 MMsINC code: MMs03028870
Type: Neutral
Formula: C10H19NO2
SMILES:   O1CCCC(N2CCCCC2)C1O
InChI:   InChI=1/C10H19NO2/c12-10-9(5-4-8-13-10)11-6-2-1-3-7-11/h9-10,12H,1-8H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -0.61579  SlogP: 0.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175889  Sterimol/B1: 2.65603  Sterimol/B2: 3.38291  Sterimol/B3: 3.64045
  Sterimol/B4: 4.30648  Sterimol/L: 11.7679 
 
 Surface and Volume Properties
  Accessible surface: 382.545  Positive charged surface: 322.946  Negative charged surface: 59.5995  Volume: 192.625
  Hydrophobic surface: 329.957  Hydrophilic surface: 52.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03028871
PUBCHEM-ZINC03634381