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CHEMDIV-ZINC00990692

 MMsINC code: MMs00861069
Type: Neutral
Formula: C21H23NO4
SMILES:   O(c1ccc(cc1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C21H23NO4/c1-14-6-10-16(11-7-14)26-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(24)25/h6-13,18-19H,2-5H2,1H3,(H,22,23)(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6993 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: 0.0557374  Sterimol/B1: 2.78095  Sterimol/B2: 4.38583  Sterimol/B3: 4.41211
  Sterimol/B4: 5.7978  Sterimol/L: 18.0831 
 
 Surface and Volume Properties
  Accessible surface: 610.463  Positive charged surface: 394.575  Negative charged surface: 215.888  Volume: 342.125
  Hydrophobic surface: 510.953  Hydrophilic surface: 99.51
 
 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


MMs00861070
CHEMDIV-ZINC00990692