MMsINC Database Search


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MMsINC code: MMs01620758

Type: Neutral
Formula: C₁₈H₁₄Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1ccc2c(OC(=O)C=C2C)c1C

InChI:

InChI=1/C18H14Cl2O3/c1-10-8-17(21)23-18-11(2)16(7-6-12(10)18)22-9-13-14(19)4-3-5-15(13)20/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4768 kcal/mol

Physical Properties
Molecular Weight: 349.213 g/mol	logS: -6.54873	SlogP: 5.46952	Reactive groups: 0

Topological Properties
Globularity: 0.0596429	Sterimol/B1: 2.03877	Sterimol/B2: 4.74245	Sterimol/B3: 4.74842
Sterimol/B4: 6.58884	Sterimol/L: 16.3468

Surface and Volume Properties
Accessible surface: 567.118	Positive charged surface: 258.333	Negative charged surface: 308.786	Volume: 305.25
Hydrophobic surface: 503.452	Hydrophilic surface: 63.666

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.