MMsINC Database Search


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MMsINC code: MMs01501650

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H23NO4/c1-17(2)19-12-14-20(15-13-19)31-26(30)23(16-18-8-4-3-5-9-18)27-24(28)21-10-6-7-11-22(21)25(27)29/h3-15,17,23H,16H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3121 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.40896	SlogP: 4.62287	Reactive groups: 0

Topological Properties
Globularity: 0.0645412	Sterimol/B1: 3.82754	Sterimol/B2: 3.92468	Sterimol/B3: 5.58925
Sterimol/B4: 7.23769	Sterimol/L: 18.039

Surface and Volume Properties
Accessible surface: 695.597	Positive charged surface: 392.769	Negative charged surface: 302.828	Volume: 404.5
Hydrophobic surface: 584.493	Hydrophilic surface: 111.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.