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MMsINC code: MMs02182726

Type: Ionized
Formula: C₁₅H₁₈O₅-2

SMILES:

O(C)c1cc(ccc1)C(C(C(=O)[O-])(C)C)CCC(=O)[O-]

InChI:

InChI=1/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)/p-2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5196 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.22658	SlogP: 0.085	Reactive groups: 0

Topological Properties
Globularity: 0.186342	Sterimol/B1: 2.46371	Sterimol/B2: 3.63338	Sterimol/B3: 5.33671
Sterimol/B4: 6.51359	Sterimol/L: 14.0732

Surface and Volume Properties
Accessible surface: 499.509	Positive charged surface: 288.439	Negative charged surface: 211.07	Volume: 268.875
Hydrophobic surface: 306.759	Hydrophilic surface: 192.75

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:

MMs02182725
MDPI-ZINC03850342