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ENAMINE-ZINC06510872

 MMsINC code: MMs01667416
Type: Tautomer
Formula: C18H23NO3
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C18H23NO3/c1-11-6-12(2)9-19(8-11)10-14-7-17(21)22-18-13(3)16(20)5-4-15(14)18/h4-5,7,11-12,20H,6,8-10H2,1-3H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.63469  SlogP: 2.98092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117461  Sterimol/B1: 2.96387  Sterimol/B2: 4.86703  Sterimol/B3: 4.8778
  Sterimol/B4: 5.32407  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 544.789  Positive charged surface: 375.907  Negative charged surface: 168.882  Volume: 302.75
  Hydrophobic surface: 394.257  Hydrophilic surface: 150.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01667415
ENAMINE-ZINC06510872