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IBS-ZINC01898785

 MMsINC code: MMs01780156
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CCCO)c2OC
InChI:   InChI=1/C16H19NO4/c1-17-7-6-11-9-13-15(21-10-20-13)16(19-2)14(11)12(17)5-3-4-8-18/h9,12,18H,4,6-8,10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.0533  SlogP: 1.43418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13808  Sterimol/B1: 2.87  Sterimol/B2: 3.75888  Sterimol/B3: 3.90088
  Sterimol/B4: 7.64274  Sterimol/L: 14.2546 
 
 Surface and Volume Properties
  Accessible surface: 521.623  Positive charged surface: 431.652  Negative charged surface: 89.9719  Volume: 280.625
  Hydrophobic surface: 402.243  Hydrophilic surface: 119.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01780157
IBS-ZINC01898785