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PUBCHEM-ZINC03752648

 MMsINC code: MMs03070369
Type: Ionized
Formula: C24H26NO4-
SMILES:   O(C1CCCCC1)c1cc2c([nH]c(-c3ccccc3OCC)c2CC(=O)[O-])cc1
InChI:   InChI=1/C24H27NO4/c1-2-28-22-11-7-6-10-18(22)24-20(15-23(26)27)19-14-17(12-13-21(19)25-24)29-16-8-4-3-5-9-16/h6-7,10-14,16,25H,2-5,8-9,15H2,1H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.475 g/mol  logS: -6.26039  SlogP: 4.23747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649178  Sterimol/B1: 2.09531  Sterimol/B2: 2.51532  Sterimol/B3: 5.3023
  Sterimol/B4: 8.86369  Sterimol/L: 17.6619 
 
 Surface and Volume Properties
  Accessible surface: 659.993  Positive charged surface: 435.814  Negative charged surface: 219.628  Volume: 390.625
  Hydrophobic surface: 551.816  Hydrophilic surface: 108.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03070368
PUBCHEM-ZINC03752648