MMsINC Database Search


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MMsINC code: MMs00718508

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(C(=O)C(Nc1ccccc1C)CC(=O)c1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C26H25NO4/c1-18-12-14-21(15-13-18)25(29)17-31-26(30)23(27-22-11-7-6-8-19(22)2)16-24(28)20-9-4-3-5-10-20/h3-15,23,27H,16-17H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.647 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.30432	SlogP: 4.78304	Reactive groups: 0

Topological Properties
Globularity: 0.0580437	Sterimol/B1: 3.56517	Sterimol/B2: 4.39666	Sterimol/B3: 6.68687
Sterimol/B4: 8.2685	Sterimol/L: 19.4161

Surface and Volume Properties
Accessible surface: 741.177	Positive charged surface: 415.158	Negative charged surface: 326.019	Volume: 414
Hydrophobic surface: 655.043	Hydrophilic surface: 86.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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.