MMsINC Database Search


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MMsINC code: MMs00124270

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O=C1c2c(N(CC=C)C(=O)C1C(O)=O)cccc2

InChI:

InChI=1/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4806 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.18328	SlogP: 1.1027	Reactive groups: 0

Topological Properties
Globularity: 0.183258	Sterimol/B1: 2.92194	Sterimol/B2: 3.78954	Sterimol/B3: 5.1493
Sterimol/B4: 5.20781	Sterimol/L: 11.3168

Surface and Volume Properties
Accessible surface: 430.813	Positive charged surface: 231.33	Negative charged surface: 199.483	Volume: 220.125
Hydrophobic surface: 231.643	Hydrophilic surface: 199.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00124271
ASINEX-ZINC00361282