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ACROSORGANICS-ZINC02568075

 MMsINC code: MMs00014538
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/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)=66.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -4.52465  SlogP: 3.36017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189262  Sterimol/B1: 2.83489  Sterimol/B2: 3.32301  Sterimol/B3: 5.78643
  Sterimol/B4: 7.95538  Sterimol/L: 13.7792 
 
 Surface and Volume Properties
  Accessible surface: 569.286  Positive charged surface: 333.873  Negative charged surface: 225.884  Volume: 304.5
  Hydrophobic surface: 403.161  Hydrophilic surface: 166.125
 
 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


MMs00014539
ACROSORGANICS-ZINC02568075