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PUBCHEM-ZINC03592985

 MMsINC code: MMs03018146
Type: Neutral
Formula: C22H29NO3
SMILES:   O(Cc1ccccc1)c1c(CC=C)c(ccc1OC)C(O)CNC(C)C
InChI:   InChI=1/C22H29NO3/c1-5-9-19-18(20(24)14-23-16(2)3)12-13-21(25-4)22(19)26-15-17-10-7-6-8-11-17/h5-8,10-13,16,20,23-24H,1,9,14-15H2,2-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.60408  SlogP: 4.39597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11087  Sterimol/B1: 3.21333  Sterimol/B2: 3.35224  Sterimol/B3: 5.9339
  Sterimol/B4: 8.8589  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 662.817  Positive charged surface: 438.257  Negative charged surface: 224.56  Volume: 374.625
  Hydrophobic surface: 515.77  Hydrophilic surface: 147.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03018147
PUBCHEM-ZINC03592985