MMsINC Database Search


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MMsINC code: MMs00857664

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.94 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.68311	SlogP: 5.43434	Reactive groups: 0

Topological Properties
Globularity: 0.0379697	Sterimol/B1: 2.37295	Sterimol/B2: 3.60833	Sterimol/B3: 3.72165
Sterimol/B4: 8.9394	Sterimol/L: 22.0875

Surface and Volume Properties
Accessible surface: 716.755	Positive charged surface: 407.784	Negative charged surface: 303.507	Volume: 404.25
Hydrophobic surface: 635.096	Hydrophilic surface: 81.659

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.