MMsINC Database Search


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MMsINC code: MMs02520770

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O1c2c(OC1)cc1NC=C(C(=O)c3ccccc3)C(=O)c1c2

InChI:

InChI=1/C17H11NO4/c19-16(10-4-2-1-3-5-10)12-8-18-13-7-15-14(21-9-22-15)6-11(13)17(12)20/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1575 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -3.9716	SlogP: 2.7903	Reactive groups: 1

Topological Properties
Globularity: 0.0591997	Sterimol/B1: 2.22545	Sterimol/B2: 2.67707	Sterimol/B3: 4.11509
Sterimol/B4: 6.01656	Sterimol/L: 15.9712

Surface and Volume Properties
Accessible surface: 493.436	Positive charged surface: 276.81	Negative charged surface: 216.626	Volume: 262.875
Hydrophobic surface: 354.414	Hydrophilic surface: 139.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.