MMsINC Database Search


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MMsINC code: MMs00311608

Type: Neutral
Formula: C₂₀H₁₅ClO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H15ClO3/c1-23-15-8-6-14(7-9-15)19(22)12-10-16-11-13-20(24-16)17-4-2-3-5-18(17)21/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2905 kcal/mol

Physical Properties
Molecular Weight: 338.79 g/mol	logS: -6.89493	SlogP: 5.5047	Reactive groups: 1

Topological Properties
Globularity: 0.0223588	Sterimol/B1: 2.25247	Sterimol/B2: 3.35097	Sterimol/B3: 3.78063
Sterimol/B4: 8.39409	Sterimol/L: 16.6153

Surface and Volume Properties
Accessible surface: 609.144	Positive charged surface: 323.723	Negative charged surface: 285.421	Volume: 316.375
Hydrophobic surface: 561.59	Hydrophilic surface: 47.554

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.