MMsINC Database Search


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MMsINC code: MMs00604655

Type: Tautomer
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C/Nc1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7032 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.99639	SlogP: 4.3252	Reactive groups: 1

Topological Properties
Globularity: 0.00452375	Sterimol/B1: 2.43531	Sterimol/B2: 2.53777	Sterimol/B3: 3.63197
Sterimol/B4: 6.11215	Sterimol/L: 21.0512

Surface and Volume Properties
Accessible surface: 601.894	Positive charged surface: 301.973	Negative charged surface: 299.921	Volume: 306.625
Hydrophobic surface: 507.228	Hydrophilic surface: 94.666

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

search links for this molecule:

Parent related molecule:

MMs00604654
CHEMBRIDGE-ZINC00304178