MMsINC Database Search


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MMsINC code: MMs02631135

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C18H16ClNO3/c1-2-23-18(22)14-7-5-8-15(12-14)20-17(21)11-10-13-6-3-4-9-16(13)19/h3-12H,2H2,1H3,(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9032 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -5.30392	SlogP: 4.1686	Reactive groups: 0

Topological Properties
Globularity: 0.0131702	Sterimol/B1: 2.6732	Sterimol/B2: 3.44044	Sterimol/B3: 3.52507
Sterimol/B4: 6.98681	Sterimol/L: 19.4259

Surface and Volume Properties
Accessible surface: 605.339	Positive charged surface: 320.384	Negative charged surface: 284.954	Volume: 306.5
Hydrophobic surface: 496.412	Hydrophilic surface: 108.927

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.