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ENAMINE-ZINC00341418

 MMsINC code: MMs01228558
Type: Neutral
Formula: C16H19NO4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H19NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h6-9,13-14H,2-5H2,1H3,(H,17,19)(H,20,21)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.99086  SlogP: 2.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686088  Sterimol/B1: 2.49749  Sterimol/B2: 4.36276  Sterimol/B3: 4.37829
  Sterimol/B4: 4.81329  Sterimol/L: 16.2743 
 
 Surface and Volume Properties
  Accessible surface: 523.942  Positive charged surface: 334.594  Negative charged surface: 189.347  Volume: 274.125
  Hydrophobic surface: 380.754  Hydrophilic surface: 143.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01228559
ENAMINE-ZINC00341418