MMsINC Database Search


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MMsINC code: MMs00013552

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

OCC(NC(=O)c1ccccc1)(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-10(2)8-14(9-16,13(18)19)15-12(17)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3,(H,15,17)(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1203 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.14418	SlogP: -0.0565	Reactive groups: 0

Topological Properties
Globularity: 0.141914	Sterimol/B1: 2.31416	Sterimol/B2: 3.24492	Sterimol/B3: 5.09126
Sterimol/B4: 6.68321	Sterimol/L: 14.6069

Surface and Volume Properties
Accessible surface: 486.284	Positive charged surface: 274.901	Negative charged surface: 211.383	Volume: 255.25
Hydrophobic surface: 340.108	Hydrophilic surface: 146.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00013551
ACROSORGANICS-ZINC02387091