MMsINC Database Search


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MMsINC code: MMs01814714

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)C)c1cc2c(n(c(C)c2C(=O)c2ccccc2)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C26H23NO4/c1-4-30-21-12-10-20(11-13-21)27-17(2)25(26(29)19-8-6-5-7-9-19)23-16-22(31-18(3)28)14-15-24(23)27/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.366 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.50996	SlogP: 5.49392	Reactive groups: 0

Topological Properties
Globularity: 0.0874773	Sterimol/B1: 3.37758	Sterimol/B2: 5.32332	Sterimol/B3: 6.34285
Sterimol/B4: 6.4354	Sterimol/L: 18.1294

Surface and Volume Properties
Accessible surface: 722.024	Positive charged surface: 410.406	Negative charged surface: 307.787	Volume: 410.75
Hydrophobic surface: 618.294	Hydrophilic surface: 103.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.