MMsINC Database Search


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MMsINC code: MMs02575320

Type: Neutral
Formula: C₂₄H₂₁ClO₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C\C(OCc1ccc(cc1)C)=O

InChI:

InChI=1/C24H21ClO3/c1-18-2-4-20(5-3-18)17-28-24(26)15-10-19-8-13-23(14-9-19)27-16-21-6-11-22(25)12-7-21/h2-15H,16-17H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3517 kcal/mol

Physical Properties
Molecular Weight: 392.882 g/mol	logS: -7.06682	SlogP: 6.51682	Reactive groups: 0

Topological Properties
Globularity: 0.0282064	Sterimol/B1: 2.0968	Sterimol/B2: 3.61729	Sterimol/B3: 3.62032
Sterimol/B4: 8.21109	Sterimol/L: 24.4477

Surface and Volume Properties
Accessible surface: 735.612	Positive charged surface: 371.478	Negative charged surface: 364.134	Volume: 383.25
Hydrophobic surface: 679.154	Hydrophilic surface: 56.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.