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MMsINC code: MMs00935114

Type: Ionized
Formula: C₂₀H₁₃N₂O₄-

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(=O)[O-])C1=O)cccc2CC=C

InChI:

InChI=1/C20H14N2O4/c1-2-4-11-5-3-6-12-9-14(20(25)26-17(11)12)18-21-15-8-7-13(19(23)24)10-16(15)22-18/h2-3,5-10H,1,4H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4632 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -6.18802	SlogP: 2.11447	Reactive groups: 0

Topological Properties
Globularity: 0.0145776	Sterimol/B1: 2.40974	Sterimol/B2: 2.42282	Sterimol/B3: 3.7425
Sterimol/B4: 7.04748	Sterimol/L: 19.0631

Surface and Volume Properties
Accessible surface: 581.022	Positive charged surface: 302.29	Negative charged surface: 278.732	Volume: 313.5
Hydrophobic surface: 371.52	Hydrophilic surface: 209.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00935113
CHEMDIV-ZINC04370968