MMsINC Database Search


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MMsINC code: MMs01740502

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C14H19NO3/c1-14(2,3)13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4306 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.46144	SlogP: 0.50987	Reactive groups: 0

Topological Properties
Globularity: 0.207966	Sterimol/B1: 2.55849	Sterimol/B2: 2.74019	Sterimol/B3: 4.56912
Sterimol/B4: 8.14067	Sterimol/L: 11.6026

Surface and Volume Properties
Accessible surface: 463.433	Positive charged surface: 271.033	Negative charged surface: 192.4	Volume: 251.75
Hydrophobic surface: 320.217	Hydrophilic surface: 143.216

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:

MMs01740501
IBS-ZINC00499499