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PUBCHEM-ZINC02562459

 MMsINC code: MMs02901560
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(C)C)C(O)=O
InChI:   InChI=1/C22H25NO4/c1-14(2)11-12-20(21(24)25)23-22(26)27-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -6.16312  SlogP: 4.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846515  Sterimol/B1: 3.95716  Sterimol/B2: 4.97939  Sterimol/B3: 5.135
  Sterimol/B4: 6.02977  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 667.306  Positive charged surface: 404.754  Negative charged surface: 252.353  Volume: 365.75
  Hydrophobic surface: 499.967  Hydrophilic surface: 167.339
 
 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


MMs02901561
PUBCHEM-ZINC02562459