MMsINC Database Search


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MMsINC code: MMs01848137

Type: Neutral
Formula: C₂₅H₂₁ClO₄

SMILES:

Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OCc1cc(OC)ccc1

InChI:

InChI=1/C25H21ClO4/c1-16-20-13-22(26)24(29-15-18-9-6-10-19(11-18)28-2)14-23(20)30-25(27)21(16)12-17-7-4-3-5-8-17/h3-11,13-14H,12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.641 kcal/mol

Physical Properties
Molecular Weight: 420.892 g/mol	logS: -7.54331	SlogP: 6.12917	Reactive groups: 0

Topological Properties
Globularity: 0.0616184	Sterimol/B1: 2.39941	Sterimol/B2: 3.32793	Sterimol/B3: 5.62309
Sterimol/B4: 7.15197	Sterimol/L: 19.6249

Surface and Volume Properties
Accessible surface: 696.441	Positive charged surface: 387.575	Negative charged surface: 308.866	Volume: 393.125
Hydrophobic surface: 632.48	Hydrophilic surface: 63.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.