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ENAMINE-ZINC02679875

 MMsINC code: MMs01285437
Type: Neutral
Formula: C18H21NO4
SMILES:   O(CC(=O)NC(CC(C)C)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H21NO4/c1-12(2)10-15(18(21)22)19-17(20)11-23-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -5.04097  SlogP: 2.8341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824643  Sterimol/B1: 2.38353  Sterimol/B2: 4.51264  Sterimol/B3: 4.95452
  Sterimol/B4: 6.46071  Sterimol/L: 16.7407 
 
 Surface and Volume Properties
  Accessible surface: 590.264  Positive charged surface: 352.014  Negative charged surface: 227.327  Volume: 307.75
  Hydrophobic surface: 424.87  Hydrophilic surface: 165.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01285438
ENAMINE-ZINC02679875