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PUBCHEM-ZINC02032527

 MMsINC code: MMs02859442
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C)c1cc(cc(CNCC(O)c2ccccc2)c1O)CC=C
InChI:   InChI=1/C19H23NO3/c1-3-7-14-10-16(19(22)18(11-14)23-2)12-20-13-17(21)15-8-5-4-6-9-15/h3-6,8-11,17,20-22H,1,7,12-13H2,2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.85078  SlogP: 3.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443766  Sterimol/B1: 2.48456  Sterimol/B2: 2.66038  Sterimol/B3: 4.1353
  Sterimol/B4: 8.86123  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 622.934  Positive charged surface: 426.761  Negative charged surface: 196.172  Volume: 323.25
  Hydrophobic surface: 472.531  Hydrophilic surface: 150.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02859443
PUBCHEM-ZINC02032527