MMsINC Database Search


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MMsINC code: MMs00795647

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OC(C)c1ccccc1

InChI:

InChI=1/C19H17ClO3/c1-3-13-9-19(21)23-17-11-18(16(20)10-15(13)17)22-12(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.339 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.4964	SlogP: 5.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0531613	Sterimol/B1: 3.40004	Sterimol/B2: 3.7532	Sterimol/B3: 3.79982
Sterimol/B4: 6.93832	Sterimol/L: 16.3881

Surface and Volume Properties
Accessible surface: 566.559	Positive charged surface: 292.412	Negative charged surface: 274.147	Volume: 308.375
Hydrophobic surface: 456.985	Hydrophilic surface: 109.574

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.