MMsINC Database Search


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MMsINC code: MMs02192441

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(=N\C(=C\c2ccccc2OC)\C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H15NO4/c1-21-14-8-5-7-13(10-14)17-19-15(18(20)23-17)11-12-6-3-4-9-16(12)22-2/h3-11H,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.37 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.15777	SlogP: 3.0483	Reactive groups: 0

Topological Properties
Globularity: 0.00774936	Sterimol/B1: 2.5917	Sterimol/B2: 2.73282	Sterimol/B3: 4.99296
Sterimol/B4: 5.60981	Sterimol/L: 18.017

Surface and Volume Properties
Accessible surface: 562.62	Positive charged surface: 360.38	Negative charged surface: 202.24	Volume: 293.75
Hydrophobic surface: 469.359	Hydrophilic surface: 93.261

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.