MMsINC Database Search


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MMsINC code: MMs02578754

Type: Neutral
Formula: C₁₉H₁₇Cl₂O₄+

SMILES:

Clc1cc(Cl)cc2c1[o+]c(cc2OCC)-c1cc(OCC)c(O)cc1

InChI:

InChI=1/C19H16Cl2O4/c1-3-23-17-10-16(11-5-6-15(22)18(7-11)24-4-2)25-19-13(17)8-12(20)9-14(19)21/h5-10H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4596 kcal/mol

Physical Properties
Molecular Weight: 380.247 g/mol	logS: -7.36145	SlogP: 6.1907	Reactive groups: 0

Topological Properties
Globularity: 0.0117733	Sterimol/B1: 2.38292	Sterimol/B2: 2.41698	Sterimol/B3: 5.57775
Sterimol/B4: 7.02517	Sterimol/L: 15.5419

Surface and Volume Properties
Accessible surface: 617.99	Positive charged surface: 329.527	Negative charged surface: 277.392	Volume: 335.25
Hydrophobic surface: 497.772	Hydrophilic surface: 120.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.