MMsINC Database Search


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MMsINC code: MMs00696410

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(OCCOCC)=O)cc2

InChI:

InChI=1/C23H24O7/c1-4-26-9-10-27-22(24)14-28-17-7-8-18-20(12-17)29-13-21(23(18)25)30-19-11-15(2)5-6-16(19)3/h5-8,11-13H,4,9-10,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.959 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -5.86332	SlogP: 3.75744	Reactive groups: 1

Topological Properties
Globularity: 0.0280117	Sterimol/B1: 2.76785	Sterimol/B2: 3.66188	Sterimol/B3: 4.24346
Sterimol/B4: 6.48482	Sterimol/L: 23.5854

Surface and Volume Properties
Accessible surface: 743.225	Positive charged surface: 484.458	Negative charged surface: 258.767	Volume: 387.5
Hydrophobic surface: 625.287	Hydrophilic surface: 117.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.