MMsINC Database Search


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MMsINC code: MMs00641607

Type: Neutral
Formula: C₂₄H₂₄O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OC1CCCCC1)=O)cc2

InChI:

InChI=1/C24H24O6/c1-16-6-5-9-19(12-16)29-22-14-28-21-13-18(10-11-20(21)24(22)26)27-15-23(25)30-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.061 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -6.70414	SlogP: 4.74522	Reactive groups: 1

Topological Properties
Globularity: 0.0220324	Sterimol/B1: 2.22575	Sterimol/B2: 2.52719	Sterimol/B3: 4.46859
Sterimol/B4: 7.29609	Sterimol/L: 22.7756

Surface and Volume Properties
Accessible surface: 718.88	Positive charged surface: 453.489	Negative charged surface: 265.39	Volume: 384
Hydrophobic surface: 635.422	Hydrophilic surface: 83.458

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.