MMsINC Database Search


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MMsINC code: MMs00971249

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1)C(=O)C1=CN(c2c(cc(cc2)C)C1=O)Cc1ccc(cc1)C

InChI:

InChI=1/C26H21NO4/c1-16-3-6-18(7-4-16)13-27-14-21(26(29)20-11-17(2)5-9-22(20)27)25(28)19-8-10-23-24(12-19)31-15-30-23/h3-12,14H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.057 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.81829	SlogP: 5.26824	Reactive groups: 1

Topological Properties
Globularity: 0.0597654	Sterimol/B1: 2.13291	Sterimol/B2: 2.64833	Sterimol/B3: 5.16112
Sterimol/B4: 10.4074	Sterimol/L: 18.8515

Surface and Volume Properties
Accessible surface: 686.458	Positive charged surface: 399.717	Negative charged surface: 286.741	Volume: 392.625
Hydrophobic surface: 559.775	Hydrophilic surface: 126.683

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

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Ions/Tautomers related molecules: no related molecules available.