MMsINC Database Search


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MMsINC code: MMs01435716

Type: Neutral
Formula: C₁₈H₁₃ClO₆

SMILES:

Clc1cc(C(OCC2=CC(Oc3c2ccc(O)c3)=O)=O)c(OC)cc1

InChI:

InChI=1/C18H13ClO6/c1-23-15-5-2-11(19)7-14(15)18(22)24-9-10-6-17(21)25-16-8-12(20)3-4-13(10)16/h2-8,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3823 kcal/mol

Physical Properties
Molecular Weight: 360.749 g/mol	logS: -5.37938	SlogP: 3.2136	Reactive groups: 0

Topological Properties
Globularity: 0.00534309	Sterimol/B1: 2.37903	Sterimol/B2: 2.41164	Sterimol/B3: 2.56057
Sterimol/B4: 8.59739	Sterimol/L: 16.8041

Surface and Volume Properties
Accessible surface: 586.426	Positive charged surface: 313.79	Negative charged surface: 272.636	Volume: 307.125
Hydrophobic surface: 429.795	Hydrophilic surface: 156.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.