MMsINC Database Search


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MMsINC code: MMs02578753

Type: Neutral
Formula: C₁₈H₁₅Cl₂O₄+

SMILES:

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

InChI:

InChI=1/C18H14Cl2O4/c1-3-23-16-9-15(10-4-5-14(21)17(6-10)22-2)24-18-12(16)7-11(19)8-13(18)20/h4-9H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7542 kcal/mol

Physical Properties
Molecular Weight: 366.22 g/mol	logS: -7.03424	SlogP: 5.8006	Reactive groups: 0

Topological Properties
Globularity: 0.0117503	Sterimol/B1: 2.38263	Sterimol/B2: 2.42579	Sterimol/B3: 2.57294
Sterimol/B4: 9.44664	Sterimol/L: 14.0711

Surface and Volume Properties
Accessible surface: 590.299	Positive charged surface: 319.274	Negative charged surface: 259.364	Volume: 317.5
Hydrophobic surface: 490.266	Hydrophilic surface: 100.033

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.