MMsINC Database Search


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MMsINC code: MMs02578733

Type: Neutral
Formula: C₁₈H₁₆ClO₄+

SMILES:

Clc1cc2c([o+]c(cc2OCC)-c2cc(OC)c(O)cc2)cc1

InChI:

InChI=1/C18H15ClO4/c1-3-22-17-10-16(11-4-6-14(20)18(8-11)21-2)23-15-7-5-12(19)9-13(15)17/h4-10H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.637 kcal/mol

Physical Properties
Molecular Weight: 331.775 g/mol	logS: -6.29995	SlogP: 5.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0117539	Sterimol/B1: 2.383	Sterimol/B2: 2.4247	Sterimol/B3: 2.57256
Sterimol/B4: 9.47517	Sterimol/L: 14.0729

Surface and Volume Properties
Accessible surface: 574.321	Positive charged surface: 337.894	Negative charged surface: 225.607	Volume: 302.25
Hydrophobic surface: 474.051	Hydrophilic surface: 100.27

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.