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ENAMINE-ZINC03886238

 MMsINC code: MMs01527758
Type: Neutral
Formula: C16H21NO4
SMILES:   O(CC(=O)N1C(CCCC1C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H21NO4/c1-11-4-3-5-12(2)17(11)15(18)10-21-14-8-6-13(7-9-14)16(19)20/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -2.87981  SlogP: 2.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505776  Sterimol/B1: 2.2931  Sterimol/B2: 2.66402  Sterimol/B3: 4.99146
  Sterimol/B4: 6.06899  Sterimol/L: 16.1094 
 
 Surface and Volume Properties
  Accessible surface: 531.358  Positive charged surface: 345.401  Negative charged surface: 185.957  Volume: 283.5
  Hydrophobic surface: 371.559  Hydrophilic surface: 159.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01527759
ENAMINE-ZINC03886238