MMsINC Database Search


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MMsINC code: MMs00572756

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4449 kcal/mol

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

Topological Properties
Globularity: 0.0925945	Sterimol/B1: 2.37442	Sterimol/B2: 3.10065	Sterimol/B3: 4.24131
Sterimol/B4: 9.04009	Sterimol/L: 14.2994

Surface and Volume Properties
Accessible surface: 548.804	Positive charged surface: 276.47	Negative charged surface: 272.334	Volume: 272
Hydrophobic surface: 424.971	Hydrophilic surface: 123.833

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

MMs00572757
CHEMBLOCK-ZINC04717918