MMsINC Database Search


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MMsINC code: MMs03684400

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O=C1N(C(CC(C)C)C(OCc2c3c(ccc2)cccc3)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C25H23NO4/c1-16(2)14-22(26-23(27)20-12-5-6-13-21(20)24(26)28)25(29)30-15-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,16,22H,14-15H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.301 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -7.5481	SlogP: 4.8603	Reactive groups: 0

Topological Properties
Globularity: 0.0566334	Sterimol/B1: 2.19074	Sterimol/B2: 2.41145	Sterimol/B3: 5.74112
Sterimol/B4: 8.86446	Sterimol/L: 18.5598

Surface and Volume Properties
Accessible surface: 672.776	Positive charged surface: 369.12	Negative charged surface: 294.118	Volume: 389.25
Hydrophobic surface: 552.45	Hydrophilic surface: 120.326

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.