MMsINC Database Search


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MMsINC code: MMs01253446

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H14ClNO4/c17-14-4-2-1-3-12(14)9-18-15(20)10-22-16(21)11-5-7-13(19)8-6-11/h1-8,19H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9542 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.07942	SlogP: 2.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0327398	Sterimol/B1: 2.404	Sterimol/B2: 3.62606	Sterimol/B3: 4.11226
Sterimol/B4: 5.86884	Sterimol/L: 19.1379

Surface and Volume Properties
Accessible surface: 572.41	Positive charged surface: 304.346	Negative charged surface: 268.063	Volume: 285.25
Hydrophobic surface: 429.813	Hydrophilic surface: 142.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.