MMsINC Database Search


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MMsINC code: MMs00311755

Type: Neutral
Formula: C₁₉H₁₃ClO₂

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H13ClO2/c20-16-8-4-7-15(13-16)19-12-10-17(22-19)9-11-18(21)14-5-2-1-3-6-14/h1-13H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8652 kcal/mol

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

Topological Properties
Globularity: 2.81955e-07	Sterimol/B1: 2.09942	Sterimol/B2: 2.09983	Sterimol/B3: 3.09668
Sterimol/B4: 7.41425	Sterimol/L: 18.3594

Surface and Volume Properties
Accessible surface: 569.088	Positive charged surface: 247.61	Negative charged surface: 321.478	Volume: 293.875
Hydrophobic surface: 531.788	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.