MMsINC Database Search


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MMsINC code: MMs01410400

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C16H14ClNO3/c1-11-4-2-7-14(8-11)18-15(19)10-21-16(20)12-5-3-6-13(17)9-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8836 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.97125	SlogP: 3.44392	Reactive groups: 0

Topological Properties
Globularity: 0.0179933	Sterimol/B1: 2.2619	Sterimol/B2: 3.63132	Sterimol/B3: 3.70088
Sterimol/B4: 5.88644	Sterimol/L: 17.7285

Surface and Volume Properties
Accessible surface: 554.443	Positive charged surface: 284.929	Negative charged surface: 269.513	Volume: 279.125
Hydrophobic surface: 468.286	Hydrophilic surface: 86.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.