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PUBCHEM-ZINC01910340

 MMsINC code: MMs02829535
Type: Ionized
Formula: C25H24NO4-
SMILES:   O(CCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)CC(OCC)C(=O)[O-]
InChI:   InChI=1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/p-1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.47 g/mol  logS: -6.02136  SlogP: 3.83737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633883  Sterimol/B1: 2.7144  Sterimol/B2: 4.17158  Sterimol/B3: 6.14757
  Sterimol/B4: 7.41451  Sterimol/L: 18.5583 
 
 Surface and Volume Properties
  Accessible surface: 721.323  Positive charged surface: 410.233  Negative charged surface: 300.42  Volume: 402
  Hydrophobic surface: 610.849  Hydrophilic surface: 110.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02829534
PUBCHEM-ZINC01910340