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IFLAB-ZINC00137932

 MMsINC code: MMs01974927
Type: Neutral
Formula: C18H19NO3
SMILES:   O1c2c(cc(CC)c(O)c2CN(C)C)-c2c(cccc2)C1=O
InChI:   InChI=1/C18H19NO3/c1-4-11-9-14-12-7-5-6-8-13(12)18(21)22-17(14)15(16(11)20)10-19(2)3/h5-9,20H,4,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.87675  SlogP: 3.48217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984063  Sterimol/B1: 2.54424  Sterimol/B2: 2.87748  Sterimol/B3: 4.11119
  Sterimol/B4: 9.043  Sterimol/L: 13.8693 
 
 Surface and Volume Properties
  Accessible surface: 522.463  Positive charged surface: 357.246  Negative charged surface: 156.286  Volume: 292.625
  Hydrophobic surface: 414.707  Hydrophilic surface: 107.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01974928
IFLAB-ZINC00137932