MMsINC Database Search


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MMsINC code: MMs00424655

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

Clc1ccccc1C(=O)NC(C(O)C)C(O)=O

InChI:

InChI=1/C11H12ClNO4/c1-6(14)9(11(16)17)13-10(15)7-4-2-3-5-8(7)12/h2-6,9,14H,1H3,(H,13,15)(H,16,17)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3421 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -2.38581	SlogP: 0.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0985106	Sterimol/B1: 2.32794	Sterimol/B2: 2.9435	Sterimol/B3: 4.26867
Sterimol/B4: 6.19574	Sterimol/L: 13.1513

Surface and Volume Properties
Accessible surface: 445.083	Positive charged surface: 234.484	Negative charged surface: 210.599	Volume: 221.375
Hydrophobic surface: 279.176	Hydrophilic surface: 165.907

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

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

MMs00424656
ASINEX-ZINC04992569