MMsINC Database Search


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MMsINC code: MMs00311762

Type: Neutral
Formula: C₂₀H₁₅ClO₂

SMILES:

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

InChI:

InChI=1/C20H15ClO2/c1-14-2-4-15(5-3-14)19(22)12-10-18-11-13-20(23-18)16-6-8-17(21)9-7-16/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4678 kcal/mol

Physical Properties
Molecular Weight: 322.791 g/mol	logS: -7.31847	SlogP: 5.80452	Reactive groups: 1

Topological Properties
Globularity: 0.00207085	Sterimol/B1: 2.10356	Sterimol/B2: 2.51223	Sterimol/B3: 3.77618
Sterimol/B4: 7.71022	Sterimol/L: 17.6213

Surface and Volume Properties
Accessible surface: 593.545	Positive charged surface: 270.696	Negative charged surface: 322.85	Volume: 310.125
Hydrophobic surface: 556.488	Hydrophilic surface: 37.057

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.