MMsINC Database Search


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MMsINC code: MMs01470994

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C24H21NO6/c26-23(25-13-18-6-11-21-22(12-18)31-16-30-21)15-29-24(27)19-7-9-20(10-8-19)28-14-17-4-2-1-3-5-17/h1-12H,13-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.94 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -5.48046	SlogP: 4.0003	Reactive groups: 0

Topological Properties
Globularity: 0.0247989	Sterimol/B1: 2.40486	Sterimol/B2: 3.61062	Sterimol/B3: 4.11067
Sterimol/B4: 6.0153	Sterimol/L: 25.8776

Surface and Volume Properties
Accessible surface: 744.22	Positive charged surface: 452.473	Negative charged surface: 291.747	Volume: 391
Hydrophobic surface: 585.314	Hydrophilic surface: 158.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.