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PUBCHEM-ZINC00994823

 MMsINC code: MMs02752066
Type: Neutral
Formula: C23H25NO3
SMILES:   O1CCN(CC1)Cc1cc(ccc1OC)\C=C/1\CCc2c(cccc2)C\1=O
InChI:   InChI=1/C23H25NO3/c1-26-22-9-6-17(15-20(22)16-24-10-12-27-13-11-24)14-19-8-7-18-4-2-3-5-21(18)23(19)25/h2-6,9,14-15H,7-8,10-13,16H2,1H3/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -4.56565  SlogP: 4.00627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0572399  Sterimol/B1: 2.2095  Sterimol/B2: 2.51476  Sterimol/B3: 4.78119
  Sterimol/B4: 8.30615  Sterimol/L: 18.7366 
 
 Surface and Volume Properties
  Accessible surface: 643.211  Positive charged surface: 492.91  Negative charged surface: 150.301  Volume: 361.125
  Hydrophobic surface: 607.767  Hydrophilic surface: 35.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02752067
PUBCHEM-ZINC00994823