MMsINC Database Search


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MMsINC code: MMs00256604

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OCCOCC)=O)C)cc2

InChI:

InChI=1/C23H24O7/c1-4-26-10-11-27-23(25)16(3)29-18-8-9-19-20(13-18)28-14-21(22(19)24)30-17-7-5-6-15(2)12-17/h5-9,12-14,16H,4,10-11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.637 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -6.03006	SlogP: 3.83752	Reactive groups: 1

Topological Properties
Globularity: 0.0608433	Sterimol/B1: 2.44918	Sterimol/B2: 3.08898	Sterimol/B3: 5.64235
Sterimol/B4: 10.0433	Sterimol/L: 19.5161

Surface and Volume Properties
Accessible surface: 744.431	Positive charged surface: 475.772	Negative charged surface: 268.659	Volume: 388.875
Hydrophobic surface: 613.295	Hydrophilic surface: 131.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.