MMsINC Database Search


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MMsINC code: MMs01972422

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCC)cc2

InChI:

InChI=1/C17H13ClO3/c1-2-20-14-8-5-12-9-15(17(19)21-16(12)10-14)11-3-6-13(18)7-4-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6647 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.66037	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0286301	Sterimol/B1: 3.06717	Sterimol/B2: 3.16064	Sterimol/B3: 3.83946
Sterimol/B4: 3.89214	Sterimol/L: 18.7787

Surface and Volume Properties
Accessible surface: 538.922	Positive charged surface: 275.237	Negative charged surface: 263.685	Volume: 273.625
Hydrophobic surface: 451.909	Hydrophilic surface: 87.013

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.