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PHARMEK-ZINC01280630

 MMsINC code: MMs02620776
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1ccc2c(CN3C(C2)c2cc(O)c(OC)cc2CC3)c1O
InChI:   InChI=1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.76883  SlogP: 3.13234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323217  Sterimol/B1: 2.69046  Sterimol/B2: 3.4818  Sterimol/B3: 4.168
  Sterimol/B4: 5.63341  Sterimol/L: 18.5507 
 
 Surface and Volume Properties
  Accessible surface: 564.523  Positive charged surface: 439.461  Negative charged surface: 125.063  Volume: 310.125
  Hydrophobic surface: 452.339  Hydrophilic surface: 112.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02620777
PHARMEK-ZINC01280630