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PUBCHEM-ZINC03745984

 MMsINC code: MMs03068132
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O
InChI:   InChI=1/C21H23NO3/c1-3-4-6-14-9-10-19-17(11-14)18(13-20(23)24)21(22-19)15-7-5-8-16(12-15)25-2/h5,7-12,22H,3-4,6,13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -6.17079  SlogP: 4.81314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320793  Sterimol/B1: 2.36822  Sterimol/B2: 4.27996  Sterimol/B3: 5.13595
  Sterimol/B4: 5.84445  Sterimol/L: 19.6056 
 
 Surface and Volume Properties
  Accessible surface: 627.061  Positive charged surface: 420.539  Negative charged surface: 203.094  Volume: 340.75
  Hydrophobic surface: 487.908  Hydrophilic surface: 139.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03068133
PUBCHEM-ZINC03745984