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PUBCHEM-ZINC05139139

 MMsINC code: MMs03211136
Type: Neutral
Formula: C21H21NO3
SMILES:   OC(=O)c1ccccc1C(=O)c1c2c(n(CCCC)c1C)cccc2
InChI:   InChI=1/C21H21NO3/c1-3-4-13-22-14(2)19(17-11-7-8-12-18(17)22)20(23)15-9-5-6-10-16(15)21(24)25/h5-12H,3-4,13H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.96859  SlogP: 4.94542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131395  Sterimol/B1: 3.48485  Sterimol/B2: 4.57265  Sterimol/B3: 6.03058
  Sterimol/B4: 6.2236  Sterimol/L: 16.6565 
 
 Surface and Volume Properties
  Accessible surface: 586.318  Positive charged surface: 356.973  Negative charged surface: 226.117  Volume: 335.125
  Hydrophobic surface: 466.169  Hydrophilic surface: 120.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03211137
PUBCHEM-ZINC05139139