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PUBCHEM-ZINC04202323

 MMsINC code: MMs03098707
Type: Neutral
Formula: C7H15NO
SMILES:   OCCC1CCCNC1
InChI:   InChI=1/C7H15NO/c9-5-3-7-2-1-4-8-6-7/h7-9H,1-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.88285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: 0.01458  SlogP: 0.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128426  Sterimol/B1: 2.57195  Sterimol/B2: 2.96713  Sterimol/B3: 3.28262
  Sterimol/B4: 4.3148  Sterimol/L: 10.925 
 
 Surface and Volume Properties
  Accessible surface: 326.509  Positive charged surface: 277.212  Negative charged surface: 49.2968  Volume: 144.125
  Hydrophobic surface: 244.244  Hydrophilic surface: 82.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03098708
PUBCHEM-ZINC04202323