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CHEMBLOCK-ZINC00990704

 MMsINC code: MMs00510114
Type: Neutral
Formula: C21H23NO4
SMILES:   O(c1cc(ccc1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C21H23NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.93522  SlogP: 4.61682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486281  Sterimol/B1: 2.76655  Sterimol/B2: 4.70956  Sterimol/B3: 4.91824
  Sterimol/B4: 5.07939  Sterimol/L: 19.2899 
 
 Surface and Volume Properties
  Accessible surface: 622.316  Positive charged surface: 400.207  Negative charged surface: 222.109  Volume: 342.75
  Hydrophobic surface: 522.675  Hydrophilic surface: 99.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00510115
CHEMBLOCK-ZINC00990704