MMsINC Database Search


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MMsINC code: MMs00572754

Type: Neutral
Formula: C₁₅H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)CC(=O)NC(CC(O)=O)c1occc1

InChI:

InChI=1/C15H14ClNO4/c16-11-5-3-10(4-6-11)8-14(18)17-12(9-15(19)20)13-2-1-7-21-13/h1-7,12H,8-9H2,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5396 kcal/mol

Physical Properties
Molecular Weight: 307.733 g/mol	logS: -3.724	SlogP: 2.90317	Reactive groups: 0

Topological Properties
Globularity: 0.0926913	Sterimol/B1: 2.37227	Sterimol/B2: 3.0999	Sterimol/B3: 4.24267
Sterimol/B4: 9.0409	Sterimol/L: 14.3005

Surface and Volume Properties
Accessible surface: 548.624	Positive charged surface: 275.435	Negative charged surface: 273.189	Volume: 271.75
Hydrophobic surface: 424.172	Hydrophilic surface: 124.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00572755
CHEMBLOCK-ZINC04717917