MMsINC Database Search


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MMsINC code: MMs00623026

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc(cc(OC)c1OCc1c2c(ccc1)cccc2)CO

InChI:

InChI=1/C19H17ClO3/c1-22-18-10-13(11-21)9-17(20)19(18)23-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10,21H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8384 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -5.63673	SlogP: 5.1059	Reactive groups: 0

Topological Properties
Globularity: 0.121716	Sterimol/B1: 2.21475	Sterimol/B2: 2.26148	Sterimol/B3: 6.36518
Sterimol/B4: 6.64948	Sterimol/L: 16.8676

Surface and Volume Properties
Accessible surface: 583.103	Positive charged surface: 340.944	Negative charged surface: 230.781	Volume: 307.375
Hydrophobic surface: 513.773	Hydrophilic surface: 69.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.