MMsINC Database Search


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MMsINC code: MMs02439916

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc2cc(ccc2cc1OC)/C(=N/OC(=O)C)/C

InChI:

InChI=1/C16H17NO4/c1-10(17-21-11(2)18)12-5-6-13-8-15(19-3)16(20-4)9-14(13)7-12/h5-9H,1-4H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.306 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -4.20648	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0577469	Sterimol/B1: 2.1202	Sterimol/B2: 2.19433	Sterimol/B3: 4.68966
Sterimol/B4: 7.94029	Sterimol/L: 14.6872

Surface and Volume Properties
Accessible surface: 545.115	Positive charged surface: 370.134	Negative charged surface: 164.262	Volume: 278
Hydrophobic surface: 465.103	Hydrophilic surface: 80.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.