MMsINC Database Search


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MMsINC code: MMs02795550

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

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

InChI:

InChI=1/C24H27NO6/c1-6-21(23(26)29-5)31-18-12-13-20-19(14-18)22(24(27)30-7-2)15(3)25(20)16-8-10-17(28-4)11-9-16/h8-14,21H,6-7H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.741 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.45289	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0860179	Sterimol/B1: 2.52367	Sterimol/B2: 3.92492	Sterimol/B3: 6.72497
Sterimol/B4: 8.78366	Sterimol/L: 19.969

Surface and Volume Properties
Accessible surface: 743.114	Positive charged surface: 507.072	Negative charged surface: 231.849	Volume: 411.625
Hydrophobic surface: 612.959	Hydrophilic surface: 130.155

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.