MMsINC Database Search


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MMsINC code: MMs01759058

Type: Neutral
Formula: C₂₄H₂₄N₂O₆

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1cc(ccc1)C(OCC)=O)CC

InChI:

InChI=1/C24H24N2O6/c1-4-30-22(27)15-8-7-9-17(12-15)26-21-18-13-16(23(28)31-5-2)10-11-20(18)25-14-19(21)24(29)32-6-3/h7-14H,4-6H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.874 kcal/mol

Physical Properties
Molecular Weight: 436.464 g/mol	logS: -5.72056	SlogP: 4.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0618403	Sterimol/B1: 2.3317	Sterimol/B2: 3.89139	Sterimol/B3: 4.14831
Sterimol/B4: 14.4072	Sterimol/L: 16.9431

Surface and Volume Properties
Accessible surface: 770.914	Positive charged surface: 532.543	Negative charged surface: 235.942	Volume: 412.5
Hydrophobic surface: 567.745	Hydrophilic surface: 203.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.