MMsINC Database Search


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MMsINC code: MMs00867743

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OCCC(C)C)=O)cc2

InChI:

InChI=1/C23H24O6/c1-15(2)9-10-26-22(24)14-27-17-7-8-19-20(12-17)28-13-21(23(19)25)29-18-6-4-5-16(3)11-18/h4-8,11-13,15H,9-10,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.545 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.79242	SlogP: 4.45862	Reactive groups: 1

Topological Properties
Globularity: 0.0202298	Sterimol/B1: 2.35114	Sterimol/B2: 2.53914	Sterimol/B3: 5.07941
Sterimol/B4: 6.98952	Sterimol/L: 23.7595

Surface and Volume Properties
Accessible surface: 722.144	Positive charged surface: 445.461	Negative charged surface: 276.683	Volume: 381.125
Hydrophobic surface: 592.469	Hydrophilic surface: 129.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.