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PEPTECH-ZINC02575674

 MMsINC code: MMs02616828
Type: Neutral
Formula: C21H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC=C)CC(O)=O
InChI:   InChI=1/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.662  SlogP: 3.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432825  Sterimol/B1: 2.29307  Sterimol/B2: 2.6958  Sterimol/B3: 3.6635
  Sterimol/B4: 9.54038  Sterimol/L: 15.5813 
 
 Surface and Volume Properties
  Accessible surface: 620.625  Positive charged surface: 367.133  Negative charged surface: 243.94  Volume: 341.125
  Hydrophobic surface: 461.431  Hydrophilic surface: 159.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02616829
PEPTECH-ZINC02575674