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FDA-ZINC01319956

 MMsINC code: MMs01725423
Type: Neutral
Formula: C17H19NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)CCC2=O
InChI:   InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.07888  SlogP: 1.63027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404811  Sterimol/B1: 4.03687  Sterimol/B2: 4.09455  Sterimol/B3: 4.4984
  Sterimol/B4: 5.81671  Sterimol/L: 11.5899 
 
 Surface and Volume Properties
  Accessible surface: 454.917  Positive charged surface: 334.016  Negative charged surface: 120.9  Volume: 264.375
  Hydrophobic surface: 346.891  Hydrophilic surface: 108.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01725424
FDA-ZINC01319956