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ENAMINE-ZINC05442808

 MMsINC code: MMs01612754
Type: Neutral
Formula: C21H21NO3
SMILES:   o1c2c(cccc2)c(COC)c1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H21NO3/c1-24-13-17-16-10-4-5-12-19(16)25-20(17)21(23)22-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.91422  SlogP: 4.74847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145765  Sterimol/B1: 1.969  Sterimol/B2: 3.03061  Sterimol/B3: 6.48815
  Sterimol/B4: 9.26624  Sterimol/L: 15.9108 
 
 Surface and Volume Properties
  Accessible surface: 594.947  Positive charged surface: 405.395  Negative charged surface: 184.477  Volume: 328.875
  Hydrophobic surface: 547.748  Hydrophilic surface: 47.199
 
 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.