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PUBCHEM-ZINC05523461

 MMsINC code: MMs03296754
Type: Neutral
Formula: C10H23NO
SMILES:   OC(CNC(CCC)CCC)C
InChI:   InChI=1/C10H23NO/c1-4-6-10(7-5-2)11-8-9(3)12/h9-12H,4-8H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -1.57055  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105425  Sterimol/B1: 2.46161  Sterimol/B2: 3.10682  Sterimol/B3: 3.33654
  Sterimol/B4: 8.82382  Sterimol/L: 11.8709 
 
 Surface and Volume Properties
  Accessible surface: 442.99  Positive charged surface: 336.306  Negative charged surface: 106.685  Volume: 208.375
  Hydrophobic surface: 322.008  Hydrophilic surface: 120.982
 
 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


MMs03296755
PUBCHEM-ZINC05523461