MMsINC Database Search


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MMsINC code: MMs02365406

Type: Ionized
Formula: C₂₅H₃₀NO₄-

SMILES:

O(C)c1c(cc(cc1C(C)(C)C)\C=C(/NC(=O)c1ccccc1)\C(=O)[O-])C(C)(
C)C

InChI:

InChI=1/C25H31NO4/c1-24(2,3)18-13-16(14-19(21(18)30-7)25(4,5)6)15-20(23(28)29)26-22(27)17-11-9-8-10-12-17/h8-15H,1-7H3,(H,26,27)(H,28,29)/p-1/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.465 kcal/mol

Physical Properties
Molecular Weight: 408.518 g/mol	logS: -7.58921	SlogP: 3.811	Reactive groups: 0

Topological Properties
Globularity: 0.291654	Sterimol/B1: 2.16395	Sterimol/B2: 3.33695	Sterimol/B3: 7.94404
Sterimol/B4: 9.01772	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 677.961	Positive charged surface: 404.82	Negative charged surface: 273.141	Volume: 424.375
Hydrophobic surface: 477.962	Hydrophilic surface: 199.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02365405
NCID-ZINC01757429