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MMsINC code: MMs02230486

Type: Neutral
Formula: C₂₁H₁₅ClO₂

SMILES:

Clc1ccc(cc1)\C(=C(/C(O)=O)\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H15ClO2/c22-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)20(21(23)24)16-9-5-2-6-10-16/h1-14H,(H,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9779 kcal/mol

Physical Properties
Molecular Weight: 334.802 g/mol	logS: -6.14937	SlogP: 5.20099	Reactive groups: 0

Topological Properties
Globularity: 0.184651	Sterimol/B1: 3.44981	Sterimol/B2: 3.70779	Sterimol/B3: 5.78198
Sterimol/B4: 7.11948	Sterimol/L: 14.2928

Surface and Volume Properties
Accessible surface: 561.643	Positive charged surface: 290.747	Negative charged surface: 270.896	Volume: 319.75
Hydrophobic surface: 493.01	Hydrophilic surface: 68.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02230487
NCID-ZINC01570040