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PEPTECH-ZINC02585848

 MMsINC code: MMs02616865
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -4.3451  SlogP: 3.9758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134057  Sterimol/B1: 2.66831  Sterimol/B2: 3.99243  Sterimol/B3: 5.64503
  Sterimol/B4: 7.97758  Sterimol/L: 14.889 
 
 Surface and Volume Properties
  Accessible surface: 581.212  Positive charged surface: 351.968  Negative charged surface: 218.172  Volume: 307.375
  Hydrophobic surface: 414.231  Hydrophilic surface: 166.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02616866
PEPTECH-ZINC02585848