MMsINC Database Search


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MMsINC code: MMs03204648

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

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

InChI:

InChI=1/C11H7NO5/c13-10-5-1-8-9(17-4-16-8)2-7(5)12-3-6(10)11(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8315 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -1.86819	SlogP: 0.992	Reactive groups: 1

Topological Properties
Globularity: 0.00870375	Sterimol/B1: 2.13343	Sterimol/B2: 2.55286	Sterimol/B3: 2.86726
Sterimol/B4: 5.40377	Sterimol/L: 13.4591

Surface and Volume Properties
Accessible surface: 394.277	Positive charged surface: 241.12	Negative charged surface: 153.156	Volume: 189.75
Hydrophobic surface: 187.599	Hydrophilic surface: 206.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03204649
PUBCHEM-ZINC05117027