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PUBCHEM-ZINC02014530

 MMsINC code: MMs02851154
Type: Neutral
Formula: C16H31NO2
SMILES:   O(C(=O)C(CCCC)(CC)C)CCN1CCCCC1
InChI:   InChI=1/C16H31NO2/c1-4-6-10-16(3,5-2)15(18)19-14-13-17-11-8-7-9-12-17/h4-14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.429 g/mol  logS: -3.3243  SlogP: 3.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859512  Sterimol/B1: 3.27976  Sterimol/B2: 3.47091  Sterimol/B3: 3.84129
  Sterimol/B4: 5.0873  Sterimol/L: 16.6116 
 
 Surface and Volume Properties
  Accessible surface: 553.672  Positive charged surface: 437.581  Negative charged surface: 116.091  Volume: 302.375
  Hydrophobic surface: 476.536  Hydrophilic surface: 77.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02851155
PUBCHEM-ZINC02014530