MMsINC Database Search


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MMsINC code: MMs02322869

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)C(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C12H11NO4/c14-11(15)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.90915 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.45797	SlogP: 1.49577	Reactive groups: 0

Topological Properties
Globularity: 0.129228	Sterimol/B1: 2.52977	Sterimol/B2: 3.53777	Sterimol/B3: 3.64335
Sterimol/B4: 6.07749	Sterimol/L: 12.5552

Surface and Volume Properties
Accessible surface: 426.713	Positive charged surface: 236.727	Negative charged surface: 185.666	Volume: 209.125
Hydrophobic surface: 216.135	Hydrophilic surface: 210.578

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02322870
NCID-ZINC01690614