MMsINC Database Search


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MMsINC code: MMs01902389

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccc(cc1)C(c1cc(OC)c(OC)cc1)c1oc(cc1)C

InChI:

InChI=1/C20H19ClO3/c1-13-4-10-18(24-13)20(14-5-8-16(21)9-6-14)15-7-11-17(22-2)19(12-15)23-3/h4-12,20H,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.1 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -5.73028	SlogP: 5.43882	Reactive groups: 0

Topological Properties
Globularity: 0.380178	Sterimol/B1: 2.34513	Sterimol/B2: 4.65241	Sterimol/B3: 5.31271
Sterimol/B4: 9.83343	Sterimol/L: 12.6201

Surface and Volume Properties
Accessible surface: 613.166	Positive charged surface: 374.329	Negative charged surface: 238.838	Volume: 328.25
Hydrophobic surface: 596.356	Hydrophilic surface: 16.81

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.