MMsINC Database Search


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MMsINC code: MMs00503402

Type: Ionized
Formula: C₁₇H₂₄NO₃-

SMILES:

O=C(NCC(=O)[O-])c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C17H25NO3/c1-16(2,3)12-7-11(15(21)18-10-14(19)20)8-13(9-12)17(4,5)6/h7-9H,10H2,1-6H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3308 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -5.82646	SlogP: 1.7613	Reactive groups: 0

Topological Properties
Globularity: 0.116273	Sterimol/B1: 1.969	Sterimol/B2: 3.68379	Sterimol/B3: 3.74293
Sterimol/B4: 8.92134	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 558.204	Positive charged surface: 354.654	Negative charged surface: 203.55	Volume: 306.625
Hydrophobic surface: 332.335	Hydrophilic surface: 225.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00503401
CHEMBLOCK-ZINC00243675