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FDA-ZINC00897074

 MMsINC code: MMs01725341
Type: Ionized
Formula: C18H21O3-
SMILES:   O(C)c1cc2c(cc(cc2)C(C(C(=O)[O-])(C)C)CC)cc1
InChI:   InChI=1/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.363 g/mol  logS: -4.92036  SlogP: 3.1181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113345  Sterimol/B1: 2.21521  Sterimol/B2: 3.06229  Sterimol/B3: 5.10711
  Sterimol/B4: 5.83165  Sterimol/L: 16.2024 
 
 Surface and Volume Properties
  Accessible surface: 525.984  Positive charged surface: 330.077  Negative charged surface: 185.747  Volume: 297
  Hydrophobic surface: 411.367  Hydrophilic surface: 114.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01725340
FDA-ZINC00897074