MMsINC Database Search


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MMsINC code: MMs02275242

Type: Neutral
Formula: C₁₈H₁₅ClO₆

SMILES:

Clc1c(O)c(c2Oc3c(OC(=O)c2c1C)c(C)c(OC)cc3C)C=O

InChI:

InChI=1/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.102 kcal/mol

Physical Properties
Molecular Weight: 362.765 g/mol	logS: -4.54639	SlogP: 4.11686	Reactive groups: 1

Topological Properties
Globularity: 0.0601032	Sterimol/B1: 2.80126	Sterimol/B2: 2.90468	Sterimol/B3: 4.14329
Sterimol/B4: 7.66464	Sterimol/L: 15.6069

Surface and Volume Properties
Accessible surface: 544.955	Positive charged surface: 328.932	Negative charged surface: 216.023	Volume: 310.125
Hydrophobic surface: 416.136	Hydrophilic surface: 128.819

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.