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MMsINC code: MMs02182670

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O(C)c1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CCC(O)=O)cc1

InChI:

InChI=1/C19H22O5/c1-19(2,18(22)23)16(8-9-17(20)21)14-5-4-13-11-15(24-3)7-6-12(13)10-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.604 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -3.58356	SlogP: 3.9076	Reactive groups: 0

Topological Properties
Globularity: 0.108315	Sterimol/B1: 2.6052	Sterimol/B2: 4.0703	Sterimol/B3: 5.48342
Sterimol/B4: 5.80101	Sterimol/L: 17.202

Surface and Volume Properties
Accessible surface: 553.889	Positive charged surface: 352.274	Negative charged surface: 193.207	Volume: 312.375
Hydrophobic surface: 350.655	Hydrophilic surface: 203.234

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02182671
MDPI-ZINC03850205