MMsINC Database Search


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MMsINC code: MMs00121023

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(CC)c1ccccc1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7246 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.7019	SlogP: 0.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0770859	Sterimol/B1: 1.969	Sterimol/B2: 2.8524	Sterimol/B3: 4.1891
Sterimol/B4: 8.43854	Sterimol/L: 13.5253

Surface and Volume Properties
Accessible surface: 485.133	Positive charged surface: 321.107	Negative charged surface: 164.026	Volume: 234.375
Hydrophobic surface: 297.839	Hydrophilic surface: 187.294

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

MMs00121024
ASINEX-ZINC00340731