MMsINC Database Search


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MMsINC code: MMs00633977

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC(OC)=O)ccc1

InChI:

InChI=1/C16H14ClNO4/c1-21-15(19)10-22-12-6-4-5-11(9-12)18-16(20)13-7-2-3-8-14(13)17/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5182 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.54771	SlogP: 3.1441	Reactive groups: 1

Topological Properties
Globularity: 0.0165918	Sterimol/B1: 2.53801	Sterimol/B2: 3.00126	Sterimol/B3: 3.68505
Sterimol/B4: 7.51577	Sterimol/L: 18.5569

Surface and Volume Properties
Accessible surface: 562.843	Positive charged surface: 323.866	Negative charged surface: 238.977	Volume: 286.375
Hydrophobic surface: 478.341	Hydrophilic surface: 84.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.