MMsINC Database Search


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MMsINC code: MMs00311594

Type: Neutral
Formula: C₂₀H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0657 kcal/mol

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

Topological Properties
Globularity: 0.00182996	Sterimol/B1: 2.3749	Sterimol/B2: 2.3752	Sterimol/B3: 4.09927
Sterimol/B4: 7.5572	Sterimol/L: 18.8824

Surface and Volume Properties
Accessible surface: 607.523	Positive charged surface: 303.175	Negative charged surface: 304.348	Volume: 320.75
Hydrophobic surface: 560.177	Hydrophilic surface: 47.346

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.