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ENAMINE-ZINC02113946

 MMsINC code: MMs01248048
Type: Neutral
Formula: C17H22NO3+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CCCCC1C
InChI:   InChI=1/C17H21NO3/c1-12-5-3-4-8-18(12)11-13-9-17(19)21-16-10-14(20-2)6-7-15(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.78583  SlogP: 1.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122924  Sterimol/B1: 2.34601  Sterimol/B2: 5.08253  Sterimol/B3: 5.54044
  Sterimol/B4: 5.63382  Sterimol/L: 14.9159 
 
 Surface and Volume Properties
  Accessible surface: 528.616  Positive charged surface: 385.081  Negative charged surface: 143.535  Volume: 291.625
  Hydrophobic surface: 422.48  Hydrophilic surface: 106.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01248049
ENAMINE-ZINC02113946