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NCID-ZINC01691193

 MMsINC code: MMs02323345
Type: Ionized
Formula: C18H19O2-
SMILES:   O=C([O-])CC(C(C)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C18H20O2/c1-13-8-6-7-11-16(13)17(12-18(19)20)14(2)15-9-4-3-5-10-15/h3-11,14,17H,12H2,1-2H3,(H,19,20)/p-1/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.348 g/mol  logS: -4.56464  SlogP: 3.02232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407922  Sterimol/B1: 2.10319  Sterimol/B2: 4.33876  Sterimol/B3: 6.11226
  Sterimol/B4: 6.38591  Sterimol/L: 12.1485 
 
 Surface and Volume Properties
  Accessible surface: 486.028  Positive charged surface: 275.515  Negative charged surface: 210.513  Volume: 283
  Hydrophobic surface: 390.31  Hydrophilic surface: 95.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02323344
NCID-ZINC01691193