MMsINC Database Search


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MMsINC code: MMs01573435

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(C)c1ccccc1\C=C(/C(OC(C(=O)N(C)c1ccccc1)C)=O)\c1ccccc1

InChI:

InChI=1/C26H25NO4/c1-19(25(28)27(2)22-15-8-5-9-16-22)31-26(29)23(20-12-6-4-7-13-20)18-21-14-10-11-17-24(21)30-3/h4-19H,1-3H3/b23-18+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.853 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.31795	SlogP: 4.8305	Reactive groups: 0

Topological Properties
Globularity: 0.0589349	Sterimol/B1: 2.94797	Sterimol/B2: 3.31477	Sterimol/B3: 4.8192
Sterimol/B4: 8.14552	Sterimol/L: 18.8746

Surface and Volume Properties
Accessible surface: 719.408	Positive charged surface: 466.748	Negative charged surface: 252.66	Volume: 413.75
Hydrophobic surface: 647.834	Hydrophilic surface: 71.574

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.