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NCID-ZINC01646082

 MMsINC code: MMs02286727
Type: Ionized
Formula: C23H22O4-2
SMILES:   O=C([O-])c1c2CCCc2ccc1CC(Cc1cc2CCCc2cc1)C(=O)[O-]
InChI:   InChI=1/C23H24O4/c24-22(25)19(12-14-7-8-15-3-1-5-17(15)11-14)13-18-10-9-16-4-2-6-20(16)21(18)23(26)27/h7-11,19H,1-6,12-13H2,(H,24,25)(H,26,27)/p-2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.425 g/mol  logS: -6.21394  SlogP: 1.17862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943848  Sterimol/B1: 3.44629  Sterimol/B2: 4.13365  Sterimol/B3: 4.75573
  Sterimol/B4: 6.55448  Sterimol/L: 16.6284 
 
 Surface and Volume Properties
  Accessible surface: 602.869  Positive charged surface: 351.874  Negative charged surface: 250.995  Volume: 353.125
  Hydrophobic surface: 485.581  Hydrophilic surface: 117.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02286726
NCID-ZINC01646082