MMsINC Database Search


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MMsINC code: MMs01548670

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C(Oc1cc2OC(=O)C=Cc2cc1)C

InChI:

InChI=1/C17H13ClO3/c1-11(14-4-2-3-5-15(14)18)20-13-8-6-12-7-9-17(19)21-16(12)10-13/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1613 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.65078	SlogP: 4.5077	Reactive groups: 0

Topological Properties
Globularity: 0.0532749	Sterimol/B1: 2.20001	Sterimol/B2: 3.7605	Sterimol/B3: 4.8307
Sterimol/B4: 5.44384	Sterimol/L: 15.9547

Surface and Volume Properties
Accessible surface: 513.896	Positive charged surface: 247.894	Negative charged surface: 266.003	Volume: 273.125
Hydrophobic surface: 428.749	Hydrophilic surface: 85.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.