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PUBCHEM-ZINC03608995

 MMsINC code: MMs03021120
Type: Neutral
Formula: C15H31NO2
SMILES:   O(C(=O)C(CC(C)(C)C)(C)C)CCN(CC)CC
InChI:   InChI=1/C15H31NO2/c1-8-16(9-2)10-11-18-13(17)15(6,7)12-14(3,4)5/h8-12H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.418 g/mol  logS: -3.22457  SlogP: 3.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153112  Sterimol/B1: 2.72633  Sterimol/B2: 3.33593  Sterimol/B3: 4.96432
  Sterimol/B4: 5.30021  Sterimol/L: 14.0774 
 
 Surface and Volume Properties
  Accessible surface: 526.068  Positive charged surface: 388.706  Negative charged surface: 137.361  Volume: 289.75
  Hydrophobic surface: 391.113  Hydrophilic surface: 134.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03021121
PUBCHEM-ZINC03608995