MMsINC Database Search


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MMsINC code: MMs02280502

Type: Neutral
Formula: C₁₈H₂₁ClO₇

SMILES:

ClC1=C(OCCOCCOCCCC)C(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C18H21ClO7/c1-2-3-6-24-7-8-25-9-10-26-18-15(19)16(22)13-11(20)4-5-12(21)14(13)17(18)23/h4-5,20-21H,2-3,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6353 kcal/mol

Physical Properties
Molecular Weight: 384.812 g/mol	logS: -4.17218	SlogP: 2.886	Reactive groups: 1

Topological Properties
Globularity: 0.0332508	Sterimol/B1: 2.46007	Sterimol/B2: 3.19452	Sterimol/B3: 3.46222
Sterimol/B4: 8.65144	Sterimol/L: 17.9948

Surface and Volume Properties
Accessible surface: 677.103	Positive charged surface: 466.677	Negative charged surface: 210.426	Volume: 341.375
Hydrophobic surface: 496.743	Hydrophilic surface: 180.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.