MMsINC Database Search


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MMsINC code: MMs00292086

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H13ClO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5484 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.65397	SlogP: 4.5077	Reactive groups: 0

Topological Properties
Globularity: 0.0055022	Sterimol/B1: 2.37601	Sterimol/B2: 2.37782	Sterimol/B3: 3.29943
Sterimol/B4: 6.4969	Sterimol/L: 16.3465

Surface and Volume Properties
Accessible surface: 523.088	Positive charged surface: 250.449	Negative charged surface: 272.639	Volume: 273.25
Hydrophobic surface: 452.008	Hydrophilic surface: 71.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.