MMsINC Database Search


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MMsINC code: MMs00630154

Type: Neutral
Formula: C₁₈H₁₅ClO₄

SMILES:

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

InChI:

InChI=1/C18H15ClO4/c1-11-6-18(20)23-16-9-17(15(19)8-14(11)16)22-10-12-4-3-5-13(7-12)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7312 kcal/mol

Physical Properties
Molecular Weight: 330.767 g/mol	logS: -5.70435	SlogP: 4.5163	Reactive groups: 0

Topological Properties
Globularity: 0.0530118	Sterimol/B1: 3.67978	Sterimol/B2: 3.76013	Sterimol/B3: 4.34389
Sterimol/B4: 6.42081	Sterimol/L: 17.414

Surface and Volume Properties
Accessible surface: 571.876	Positive charged surface: 316.174	Negative charged surface: 255.702	Volume: 298.375
Hydrophobic surface: 490.176	Hydrophilic surface: 81.7

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.