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MMsINC code: MMs03401145

Type: Ionized
Formula: C₁₇H₂₀O₆-2

SMILES:

O(C(=O)c1ccc(cc1C(=O)[O-])C(=O)[O-])CC(CCCC)CC

InChI:

InChI=1/C17H22O6/c1-3-5-6-11(4-2)10-23-17(22)13-8-7-12(15(18)19)9-14(13)16(20)21/h7-9,11H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8277 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -5.01794	SlogP: 0.7868	Reactive groups: 0

Topological Properties
Globularity: 0.087469	Sterimol/B1: 2.1699	Sterimol/B2: 3.9073	Sterimol/B3: 4.82906
Sterimol/B4: 7.45602	Sterimol/L: 17.9155

Surface and Volume Properties
Accessible surface: 588.025	Positive charged surface: 331.137	Negative charged surface: 256.889	Volume: 305.75
Hydrophobic surface: 356.734	Hydrophilic surface: 231.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03401144
PUBCHEM-ZINC05822132