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PUBCHEM-ZINC03752351

MMsINC code: MMs03070183

Type: Neutral
Formula: C20H23NO3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C20H23NO3/c1-24-17-11-7-10-16(14-17)19(15-8-3-2-4-9-15)21-13-6-5-12-18(21)20(22)23/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3,(H,22,23)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.8246  SlogP: 3.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214809  Sterimol/B1: 2.99567  Sterimol/B2: 5.25888  Sterimol/B3: 5.78552
  Sterimol/B4: 6.33391  Sterimol/L: 13.4057 
 
 Surface and Volume Properties
  Accessible surface: 552.713  Positive charged surface: 393.127  Negative charged surface: 159.586  Volume: 321.25
  Hydrophobic surface: 485.009  Hydrophilic surface: 67.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.