MMsINC Database Search


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MMsINC code: MMs00935650

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)C)c1cc2c(n(Cc3ccccc3)c(-c3ccccc3)c2C(OCC)=O)cc1

InChI:

InChI=1/C26H23NO4/c1-3-30-26(29)24-22-16-21(31-18(2)28)14-15-23(22)27(17-19-10-6-4-7-11-19)25(24)20-12-8-5-9-13-20/h4-16H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.717 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.79433	SlogP: 5.725	Reactive groups: 0

Topological Properties
Globularity: 0.192653	Sterimol/B1: 2.56886	Sterimol/B2: 3.21859	Sterimol/B3: 6.03878
Sterimol/B4: 11.3051	Sterimol/L: 16.2076

Surface and Volume Properties
Accessible surface: 694.442	Positive charged surface: 394.124	Negative charged surface: 295.671	Volume: 407.75
Hydrophobic surface: 585.918	Hydrophilic surface: 108.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.