MMsINC Database Search


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MMsINC code: MMs00399852

Type: Tautomer
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc(ccc1OC)C(C1C(=O)CCCC1=O)C=1C(=O)CCCC=1O

InChI:

InChI=1/C21H24O6/c1-26-17-10-9-12(11-18(17)27-2)19(20-13(22)5-3-6-14(20)23)21-15(24)7-4-8-16(21)25/h9-11,19-20,24H,3-8H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.315 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -2.56415	SlogP: 3.2908	Reactive groups: 1

Topological Properties
Globularity: 0.277857	Sterimol/B1: 2.54599	Sterimol/B2: 4.53316	Sterimol/B3: 5.90027
Sterimol/B4: 7.40512	Sterimol/L: 13.7536

Surface and Volume Properties
Accessible surface: 588.247	Positive charged surface: 434.432	Negative charged surface: 153.815	Volume: 347.125
Hydrophobic surface: 468.19	Hydrophilic surface: 120.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00399851
ASINEX-ZINC04903318