MMsINC Database Search


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MMsINC code: MMs03264236

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

Oc1ccc2c(cccc2)c1NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-10(2)9-13(16(19)20)17-15-12-6-4-3-5-11(12)7-8-14(15)18/h3-8,10,13,17-18H,9H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4929 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -4.51298	SlogP: 2.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0768197	Sterimol/B1: 2.26701	Sterimol/B2: 4.27952	Sterimol/B3: 5.7039
Sterimol/B4: 5.7266	Sterimol/L: 14.0637

Surface and Volume Properties
Accessible surface: 489.458	Positive charged surface: 267.245	Negative charged surface: 212.883	Volume: 271.125
Hydrophobic surface: 355.517	Hydrophilic surface: 133.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03264235
PUBCHEM-ZINC05421256