MMsINC Database Search


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MMsINC code: MMs00586754

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C19H17ClO3/c1-2-3-14-10-19(21)23-18-11-16(8-9-17(14)18)22-12-13-4-6-15(20)7-5-13/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1165 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.68441	SlogP: 5.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0457881	Sterimol/B1: 2.0839	Sterimol/B2: 3.50864	Sterimol/B3: 3.80779
Sterimol/B4: 8.40143	Sterimol/L: 18.5265

Surface and Volume Properties
Accessible surface: 584.031	Positive charged surface: 305.568	Negative charged surface: 278.463	Volume: 308
Hydrophobic surface: 483.398	Hydrophilic surface: 100.633

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.