MMsINC Database Search


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MMsINC code: MMs00702806

Type: Neutral
Formula: C₂₃H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCc1ccccc1OC

InChI:

InChI=1/C23H17ClO4/c1-26-20-10-6-5-9-16(20)14-27-22-13-21-18(11-19(22)24)17(12-23(25)28-21)15-7-3-2-4-8-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.456 kcal/mol

Physical Properties
Molecular Weight: 392.838 g/mol	logS: -7.15144	SlogP: 5.36199	Reactive groups: 0

Topological Properties
Globularity: 0.0215336	Sterimol/B1: 3.33117	Sterimol/B2: 3.49272	Sterimol/B3: 4.07339
Sterimol/B4: 7.36915	Sterimol/L: 18.1974

Surface and Volume Properties
Accessible surface: 652.79	Positive charged surface: 355.04	Negative charged surface: 297.75	Volume: 359.5
Hydrophobic surface: 577.88	Hydrophilic surface: 74.91

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.