MMsINC Database Search


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MMsINC code: MMs02548676

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C(/O)\c1cc(ccc1O)CC

InChI:

InChI=1/C17H15ClO3/c1-2-11-3-8-15(19)14(9-11)17(21)10-16(20)12-4-6-13(18)7-5-12/h3-10,19,21H,2H2,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7397 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -4.99907	SlogP: 4.38977	Reactive groups: 1

Topological Properties
Globularity: 0.030874	Sterimol/B1: 2.08071	Sterimol/B2: 2.55407	Sterimol/B3: 3.70362
Sterimol/B4: 7.89042	Sterimol/L: 15.5228

Surface and Volume Properties
Accessible surface: 540.322	Positive charged surface: 276.556	Negative charged surface: 263.765	Volume: 279.875
Hydrophobic surface: 421.421	Hydrophilic surface: 118.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02548679 OAKWOOD-ZINC04243069	MMs02548677 OAKWOOD-ZINC04243069	MMs02548680 OAKWOOD-ZINC04243069
MMs02548678 OAKWOOD-ZINC04243069