MMsINC Database Search


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MMsINC code: MMs01525341

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C#N)\C(OCC=C)=O

InChI:

InChI=1/C16H17NO5/c1-5-6-22-16(18)12(10-17)7-11-8-13(19-2)15(21-4)14(9-11)20-3/h5,7-9H,1,6H2,2-4H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6847 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.30676	SlogP: 2.34858	Reactive groups: 0

Topological Properties
Globularity: 0.030199	Sterimol/B1: 2.04478	Sterimol/B2: 3.17287	Sterimol/B3: 3.32745
Sterimol/B4: 9.20571	Sterimol/L: 17.5927

Surface and Volume Properties
Accessible surface: 575.613	Positive charged surface: 412.575	Negative charged surface: 163.038	Volume: 293.25
Hydrophobic surface: 405.318	Hydrophilic surface: 170.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.