MMsINC Database Search


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MMsINC code: MMs02907479

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(CC(OCCC)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H27NO6/c1-5-13-30-22(26)15-31-19-11-12-21-20(14-19)23(24(27)29-6-2)16(3)25(21)17-7-9-18(28-4)10-8-17/h7-12,14H,5-6,13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.482 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.45289	SlogP: 4.45622	Reactive groups: 1

Topological Properties
Globularity: 0.029963	Sterimol/B1: 3.68725	Sterimol/B2: 3.92694	Sterimol/B3: 6.51304
Sterimol/B4: 10.316	Sterimol/L: 20.228

Surface and Volume Properties
Accessible surface: 777.189	Positive charged surface: 520.453	Negative charged surface: 250.507	Volume: 414
Hydrophobic surface: 631.036	Hydrophilic surface: 146.153

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.