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CHEMBRIDGE-ZINC00758804

 MMsINC code: MMs00644260
Type: Neutral
Formula: C16H25NO2
SMILES:   O(C)c1cc(cc(OC)c1)CNC1CCCCC1C
InChI:   InChI=1/C16H25NO2/c1-12-6-4-5-7-16(12)17-11-13-8-14(18-2)10-15(9-13)19-3/h8-10,12,16-17H,4-7,11H2,1-3H3/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.89905  SlogP: 3.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741037  Sterimol/B1: 2.22145  Sterimol/B2: 4.24807  Sterimol/B3: 5.27258
  Sterimol/B4: 5.40558  Sterimol/L: 15.2355 
 
 Surface and Volume Properties
  Accessible surface: 530.823  Positive charged surface: 425.316  Negative charged surface: 105.506  Volume: 282.5
  Hydrophobic surface: 481.176  Hydrophilic surface: 49.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00644261
CHEMBRIDGE-ZINC00758804