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NCID-ZINC05463199

 MMsINC code: MMs02464408
Type: Neutral
Formula: C10H19NO
SMILES:   OCC1NC2C(CC1)CCCC2
InChI:   InChI=1/C10H19NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h8-12H,1-7H2/t8-,9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.05302  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250168  Sterimol/B1: 2.51599  Sterimol/B2: 3.76041  Sterimol/B3: 4.45233
  Sterimol/B4: 4.53164  Sterimol/L: 10.2031 
 
 Surface and Volume Properties
  Accessible surface: 368.522  Positive charged surface: 306.105  Negative charged surface: 62.417  Volume: 182.875
  Hydrophobic surface: 310.175  Hydrophilic surface: 58.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02464409
NCID-ZINC05463199