MMsINC Database Search


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MMsINC code: MMs02227337

Type: Neutral
Formula: C₁₃H₇NO₄

SMILES:

Oc1c2c(C(=O)c3c(ccnc3)C2=O)c(O)cc1

InChI:

InChI=1/C13H7NO4/c15-8-1-2-9(16)11-10(8)12(17)6-3-4-14-5-7(6)13(11)18/h1-5,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0857 kcal/mol

Physical Properties
Molecular Weight: 241.202 g/mol	logS: -1.90296	SlogP: 1.2682	Reactive groups: 0

Topological Properties
Globularity: 0.00638378	Sterimol/B1: 2.14413	Sterimol/B2: 2.25151	Sterimol/B3: 3.77395
Sterimol/B4: 5.2709	Sterimol/L: 12.3257

Surface and Volume Properties
Accessible surface: 401.02	Positive charged surface: 261.068	Negative charged surface: 139.951	Volume: 203.625
Hydrophobic surface: 238.811	Hydrophilic surface: 162.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.