MMsINC Database Search


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MMsINC code: MMs00124266

Type: Tautomer
Formula: C₁₃H₁₁NO₄

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(O)=O)CC=C

InChI:

InChI=1/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,16H,1,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7119 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.50356	SlogP: 1.7295	Reactive groups: 1

Topological Properties
Globularity: 0.0868767	Sterimol/B1: 2.41751	Sterimol/B2: 2.49376	Sterimol/B3: 3.59577
Sterimol/B4: 8.69635	Sterimol/L: 11.4917

Surface and Volume Properties
Accessible surface: 431.154	Positive charged surface: 253.512	Negative charged surface: 177.642	Volume: 220.625
Hydrophobic surface: 224.283	Hydrophilic surface: 206.871

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00124264
ASINEX-ZINC00361279