MMsINC Database Search


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MMsINC code: MMs03210040

Type: Neutral
Formula: C₂₄H₂₅NO₆

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(cc1OC)C(OC(=O)C)=C

InChI:

InChI=1/C24H25NO6/c1-14(31-15(2)26)18-12-23(29-5)22(28-4)11-17(18)9-20-19-13-24(30-6)21(27-3)10-16(19)7-8-25-20/h7-8,10-13H,1,9H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.22 kcal/mol

Physical Properties
Molecular Weight: 423.465 g/mol	logS: -5.02133	SlogP: 4.39377	Reactive groups: 1

Topological Properties
Globularity: 0.220508	Sterimol/B1: 2.24217	Sterimol/B2: 3.3368	Sterimol/B3: 7.55108
Sterimol/B4: 9.0294	Sterimol/L: 16.0741

Surface and Volume Properties
Accessible surface: 672.15	Positive charged surface: 515.103	Negative charged surface: 147.336	Volume: 405.25
Hydrophobic surface: 585.446	Hydrophilic surface: 86.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.