MMsINC Database Search


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MMsINC code: MMs01262658

Type: Neutral
Formula: C₂₃H₁₅ClO₃

SMILES:

Clc1ccc(cc1)\C=C\C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccccc1

InChI:

InChI=1/C23H15ClO3/c24-17-9-6-15(7-10-17)8-13-20-22(16-4-2-1-3-5-16)23(26)19-12-11-18(25)14-21(19)27-20/h1-14,25H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.741 kcal/mol

Physical Properties
Molecular Weight: 374.823 g/mol	logS: -7.20414	SlogP: 5.7454	Reactive groups: 1

Topological Properties
Globularity: 0.0379289	Sterimol/B1: 2.3297	Sterimol/B2: 3.3943	Sterimol/B3: 3.4289
Sterimol/B4: 10.2346	Sterimol/L: 17.3559

Surface and Volume Properties
Accessible surface: 629.627	Positive charged surface: 301.84	Negative charged surface: 327.787	Volume: 344.125
Hydrophobic surface: 547.356	Hydrophilic surface: 82.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.