MMsINC Database Search


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MMsINC code: MMs00311237

Type: Neutral
Formula: C₁₉H₁₃ClO₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H13ClO2/c20-16-8-6-15(7-9-16)19-13-11-17(22-19)10-12-18(21)14-4-2-1-3-5-14/h1-13H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7677 kcal/mol

Physical Properties
Molecular Weight: 308.764 g/mol	logS: -6.84455	SlogP: 5.4961	Reactive groups: 1

Topological Properties
Globularity: 2.8804e-07	Sterimol/B1: 2.1001	Sterimol/B2: 2.1004	Sterimol/B3: 3.449
Sterimol/B4: 7.49004	Sterimol/L: 17.4668

Surface and Volume Properties
Accessible surface: 567.653	Positive charged surface: 247.84	Negative charged surface: 319.812	Volume: 295.25
Hydrophobic surface: 530.353	Hydrophilic surface: 37.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.