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PUBCHEM-ZINC06169632

 MMsINC code: MMs03577988
Type: Neutral
Formula: C22H23NO3
SMILES:   O=C1N(c2c(C3CCCCC13C(OC)=O)cccc2)Cc1ccccc1
InChI:   InChI=1/C22H23NO3/c1-26-21(25)22-14-8-7-12-18(22)17-11-5-6-13-19(17)23(20(22)24)15-16-9-3-2-4-10-16/h2-6,9-11,13,18H,7-8,12,14-15H2,1H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -5.24279  SlogP: 4.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343173  Sterimol/B1: 2.45707  Sterimol/B2: 5.70872  Sterimol/B3: 6.10576
  Sterimol/B4: 6.52933  Sterimol/L: 14.1876 
 
 Surface and Volume Properties
  Accessible surface: 564.19  Positive charged surface: 383.914  Negative charged surface: 180.276  Volume: 342.125
  Hydrophobic surface: 521.839  Hydrophilic surface: 42.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.