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PUBCHEM-ZINC02009026

 MMsINC code: MMs02848006
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)c1ccccc1)CCN1CCCCCC1
InChI:   InChI=1/C16H25NO2/c18-16(15-8-4-3-5-9-15)14-19-13-12-17-10-6-1-2-7-11-17/h3-5,8-9,16,18H,1-2,6-7,10-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.15235  SlogP: 2.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622317  Sterimol/B1: 2.70179  Sterimol/B2: 3.60927  Sterimol/B3: 4.34313
  Sterimol/B4: 5.29607  Sterimol/L: 16.0175 
 
 Surface and Volume Properties
  Accessible surface: 533.697  Positive charged surface: 392.55  Negative charged surface: 141.146  Volume: 285.125
  Hydrophobic surface: 493.636  Hydrophilic surface: 40.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02848007
PUBCHEM-ZINC02009026