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CHEMBRIDGE-ZINC04901904

 MMsINC code: MMs00809698
Type: Neutral
Formula: C23H23NO4
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-21H,13-14H2,(H,24,25)(H,26,27)/t18-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -3.89165  SlogP: 2.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109519  Sterimol/B1: 2.097  Sterimol/B2: 3.37696  Sterimol/B3: 4.95755
  Sterimol/B4: 8.75677  Sterimol/L: 16.9499 
 
 Surface and Volume Properties
  Accessible surface: 628.694  Positive charged surface: 382.978  Negative charged surface: 245.716  Volume: 364.375
  Hydrophobic surface: 471.638  Hydrophilic surface: 157.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00809699
CHEMBRIDGE-ZINC04901904