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MMsINC code: MMs02993452

Type: Tautomer
Formula: C₂₀H₂₂O₆

SMILES:

O(C)c1cc(ccc1O)C(C1C(=O)CCCC1=O)C=1C(=O)CCCC=1O

InChI:

InChI=1/C20H22O6/c1-26-17-10-11(8-9-12(17)21)18(19-13(22)4-2-5-14(19)23)20-15(24)6-3-7-16(20)25/h8-10,18-19,21,24H,2-7H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.639 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -2.15182	SlogP: 2.9878	Reactive groups: 1

Topological Properties
Globularity: 0.290376	Sterimol/B1: 2.50899	Sterimol/B2: 4.86122	Sterimol/B3: 5.80607
Sterimol/B4: 6.39218	Sterimol/L: 12.7395

Surface and Volume Properties
Accessible surface: 561.711	Positive charged surface: 393.343	Negative charged surface: 168.368	Volume: 330.125
Hydrophobic surface: 399.27	Hydrophilic surface: 162.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs02993451
PUBCHEM-ZINC03099552