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NCID-ZINC01682776

 MMsINC code: MMs02316428
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)c1[nH]c2cc(ccc2c1)CCCCC
InChI:   InChI=1/C14H17NO2/c1-2-3-4-5-10-6-7-11-9-13(14(16)17)15-12(11)8-10/h6-9,15H,2-5H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -4.3319  SlogP: 3.59877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404456  Sterimol/B1: 2.70277  Sterimol/B2: 3.20243  Sterimol/B3: 3.78767
  Sterimol/B4: 5.33772  Sterimol/L: 16.4556 
 
 Surface and Volume Properties
  Accessible surface: 488.818  Positive charged surface: 306.581  Negative charged surface: 177.475  Volume: 237.75
  Hydrophobic surface: 334.944  Hydrophilic surface: 153.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02316429
NCID-ZINC01682776