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NCID-ZINC01616773

 MMsINC code: MMs02266148
Type: Neutral
Formula: C20H23NO3
SMILES:   O=C1NC(CCCC1)(Cc1cc2c(cc1)cccc2)C(OCC)=O
InChI:   InChI=1/C20H23NO3/c1-2-24-19(23)20(12-6-5-9-18(22)21-20)14-15-10-11-16-7-3-4-8-17(16)13-15/h3-4,7-8,10-11,13H,2,5-6,9,12,14H2,1H3,(H,21,22)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.84181  SlogP: 3.37437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127304  Sterimol/B1: 2.44129  Sterimol/B2: 3.28917  Sterimol/B3: 4.59761
  Sterimol/B4: 8.46947  Sterimol/L: 13.705 
 
 Surface and Volume Properties
  Accessible surface: 531.236  Positive charged surface: 324.862  Negative charged surface: 198.123  Volume: 315.625
  Hydrophobic surface: 437.647  Hydrophilic surface: 93.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.