MMsINC Database Search


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MMsINC code: MMs03302673

Type: Neutral
Formula: C₂₅H₁₉ClO₃

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H19ClO3/c1-16-3-6-18(7-4-16)23-12-10-20(28-23)9-11-22(27)25-14-13-24(29-25)19-8-5-17(2)21(26)15-19/h3-15H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2437 kcal/mol

Physical Properties
Molecular Weight: 402.877 g/mol	logS: -9.62569	SlogP: 7.37294	Reactive groups: 1

Topological Properties
Globularity: 0.00291761	Sterimol/B1: 2.15513	Sterimol/B2: 2.51217	Sterimol/B3: 2.5143
Sterimol/B4: 10.7062	Sterimol/L: 19.0204

Surface and Volume Properties
Accessible surface: 713.845	Positive charged surface: 351.293	Negative charged surface: 362.552	Volume: 388.625
Hydrophobic surface: 672.948	Hydrophilic surface: 40.897

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.