MMsINC Database Search


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MMsINC code: MMs01749978

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCC(C)=C)c2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6442 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -5.55713	SlogP: 4.9111	Reactive groups: 1

Topological Properties
Globularity: 0.0164458	Sterimol/B1: 2.67308	Sterimol/B2: 3.03567	Sterimol/B3: 3.10163
Sterimol/B4: 4.63783	Sterimol/L: 20.1646

Surface and Volume Properties
Accessible surface: 579.921	Positive charged surface: 281.412	Negative charged surface: 298.509	Volume: 304.75
Hydrophobic surface: 504.132	Hydrophilic surface: 75.789

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.