MMsINC Database Search


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MMsINC code: MMs00677545

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCc1ccc(cc1)C=C

InChI:

InChI=1/C19H15ClO3/c1-3-13-4-6-14(7-5-13)11-22-18-10-17-15(9-16(18)20)12(2)8-19(21)23-17/h3-10H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7759 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -6.75066	SlogP: 5.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0410753	Sterimol/B1: 3.42049	Sterimol/B2: 3.72447	Sterimol/B3: 3.91802
Sterimol/B4: 6.46708	Sterimol/L: 18.5695

Surface and Volume Properties
Accessible surface: 574.36	Positive charged surface: 275.025	Negative charged surface: 299.336	Volume: 305.375
Hydrophobic surface: 466.417	Hydrophilic surface: 107.943

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.