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ENAMINE-ZINC04340529

 MMsINC code: MMs01538800
Type: Neutral
Formula: C16H20NO3+
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)C[NH+]1CCCCC1
InChI:   InChI=1/C16H19NO3/c1-11-14(18)6-5-13-12(9-15(19)20-16(11)13)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -3.20676  SlogP: 1.07182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117324  Sterimol/B1: 3.04566  Sterimol/B2: 4.58046  Sterimol/B3: 4.90619
  Sterimol/B4: 5.63903  Sterimol/L: 13.8324 
 
 Surface and Volume Properties
  Accessible surface: 500.598  Positive charged surface: 351.52  Negative charged surface: 149.078  Volume: 271.375
  Hydrophobic surface: 385.098  Hydrophilic surface: 115.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01538801
ENAMINE-ZINC04340529