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CHEMSTAR-ZINC02231796

 MMsINC code: MMs01080591
Type: Neutral
Formula: C19H21NO3
SMILES:   O(CCN(CC)CC)c1cc2c(-c3c(cc(O)cc3)C2=O)cc1
InChI:   InChI=1/C19H21NO3/c1-3-20(4-2)9-10-23-14-6-8-16-15-7-5-13(21)11-17(15)19(22)18(16)12-14/h5-8,11-12,21H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.47931  SlogP: 3.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357068  Sterimol/B1: 2.53397  Sterimol/B2: 2.63528  Sterimol/B3: 4.39427
  Sterimol/B4: 6.21698  Sterimol/L: 17.8638 
 
 Surface and Volume Properties
  Accessible surface: 581.083  Positive charged surface: 376.449  Negative charged surface: 193.829  Volume: 310.5
  Hydrophobic surface: 438.425  Hydrophilic surface: 142.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01080592
CHEMSTAR-ZINC02231796