MMsINC Database Search


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MMsINC code: MMs00782966

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O(C(=O)/C(/O)=C/C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H11NO4/c1-18-13(17)12(16)6-11(15)9-7-14-10-5-3-2-4-8(9)10/h2-7,14,16H,1H3/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.822 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.56776	SlogP: 1.9655	Reactive groups: 1

Topological Properties
Globularity: 0.00477175	Sterimol/B1: 2.29722	Sterimol/B2: 2.46467	Sterimol/B3: 4.04087
Sterimol/B4: 4.29066	Sterimol/L: 16.3796

Surface and Volume Properties
Accessible surface: 455.619	Positive charged surface: 262.101	Negative charged surface: 188.337	Volume: 222
Hydrophobic surface: 304.773	Hydrophilic surface: 150.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.