MMsINC Database Search


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MMsINC code: MMs03157609

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-10(9-14(17)18)8-13(16)15-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9573 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.59534	SlogP: 1.1255	Reactive groups: 0

Topological Properties
Globularity: 0.0885282	Sterimol/B1: 3.22257	Sterimol/B2: 3.40414	Sterimol/B3: 4.28928
Sterimol/B4: 4.83005	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 508.069	Positive charged surface: 289.432	Negative charged surface: 218.637	Volume: 253.125
Hydrophobic surface: 344.627	Hydrophilic surface: 163.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03157608
PUBCHEM-ZINC04690888