MMsINC Database Search


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MMsINC code: MMs01114678

Type: Neutral
Formula: C₁₇H₁₂N₂O₆

SMILES:

o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1ccc(cc1C)C(O)=O

InChI:

InChI=1/C17H12N2O6/c1-8-6-9(16(22)23)2-4-11(8)13-5-3-10(25-13)7-12-14(20)18-17(24)19-15(12)21/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5864 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -5.40117	SlogP: 1.70262	Reactive groups: 0

Topological Properties
Globularity: 0.107458	Sterimol/B1: 2.1584	Sterimol/B2: 4.91377	Sterimol/B3: 5.38486
Sterimol/B4: 5.80653	Sterimol/L: 16.2353

Surface and Volume Properties
Accessible surface: 544.78	Positive charged surface: 301.132	Negative charged surface: 243.648	Volume: 287.125
Hydrophobic surface: 266.904	Hydrophilic surface: 277.876

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01114679
CHEMSTAR-ZINC04524313