MMsINC Database Search


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MMsINC code: MMs02111167

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.63243 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.20159	SlogP: 1.79632	Reactive groups: 0

Topological Properties
Globularity: 0.104169	Sterimol/B1: 2.55288	Sterimol/B2: 3.52248	Sterimol/B3: 3.91067
Sterimol/B4: 7.84824	Sterimol/L: 15.0042

Surface and Volume Properties
Accessible surface: 547.022	Positive charged surface: 329.008	Negative charged surface: 218.015	Volume: 278.5
Hydrophobic surface: 373.432	Hydrophilic surface: 173.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02111166
KEYORGANICS-ZINC02585833