MMsINC Database Search


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MMsINC code: MMs00311597

Type: Neutral
Formula: C₂₀H₁₅ClO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5679 kcal/mol

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

Topological Properties
Globularity: 0.0020833	Sterimol/B1: 2.10274	Sterimol/B2: 2.51221	Sterimol/B3: 3.47469
Sterimol/B4: 8.18776	Sterimol/L: 17.8068

Surface and Volume Properties
Accessible surface: 596.638	Positive charged surface: 271.037	Negative charged surface: 325.601	Volume: 310.75
Hydrophobic surface: 559.008	Hydrophilic surface: 37.63

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.