MMsINC Database Search


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MMsINC code: MMs02091844

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cc(Cl)cc(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)c1O

InChI:

InChI=1/C18H16Cl2O5/c1-23-15-6-10(7-16(24-2)18(15)25-3)4-5-14(21)12-8-11(19)9-13(20)17(12)22/h4-9,22H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.967 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.22128	SlogP: 4.6209	Reactive groups: 1

Topological Properties
Globularity: 0.0146464	Sterimol/B1: 1.969	Sterimol/B2: 2.5581	Sterimol/B3: 3.01209
Sterimol/B4: 8.9217	Sterimol/L: 17.7259

Surface and Volume Properties
Accessible surface: 627.302	Positive charged surface: 364.284	Negative charged surface: 263.018	Volume: 332.125
Hydrophobic surface: 538.205	Hydrophilic surface: 89.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.