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PUBCHEM-ZINC05523466

 MMsINC code: MMs03296760
Type: Neutral
Formula: C11H25NO
SMILES:   OCC(NC(CCC)CCC)CC
InChI:   InChI=1/C11H25NO/c1-4-7-11(8-5-2)12-10(6-3)9-13/h10-13H,4-9H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -1.77232  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150799  Sterimol/B1: 2.75694  Sterimol/B2: 3.74346  Sterimol/B3: 3.80915
  Sterimol/B4: 5.87022  Sterimol/L: 12.0373 
 
 Surface and Volume Properties
  Accessible surface: 435.591  Positive charged surface: 347.415  Negative charged surface: 88.1763  Volume: 225.125
  Hydrophobic surface: 325.771  Hydrophilic surface: 109.82
 
 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


MMs03296761
PUBCHEM-ZINC05523466