MMsINC Database Search


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MMsINC code: MMs01287627

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C14H15NO5/c1-17-11-6-9(5-10(8-15)14(16)20-4)7-12(18-2)13(11)19-3/h5-7H,1-4H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1012 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.81053	SlogP: 1.79238	Reactive groups: 0

Topological Properties
Globularity: 0.0379968	Sterimol/B1: 2.1094	Sterimol/B2: 3.12522	Sterimol/B3: 3.37644
Sterimol/B4: 9.35009	Sterimol/L: 15.5898

Surface and Volume Properties
Accessible surface: 515.333	Positive charged surface: 404.28	Negative charged surface: 111.053	Volume: 260
Hydrophobic surface: 403.072	Hydrophilic surface: 112.261

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.