MMsINC Database Search


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MMsINC code: MMs02638190

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(CC(Nc1cc(ccc1C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3127 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.05319	SlogP: 2.10684	Reactive groups: 0

Topological Properties
Globularity: 0.550427	Sterimol/B1: 2.50598	Sterimol/B2: 5.91347	Sterimol/B3: 5.98436
Sterimol/B4: 7.185	Sterimol/L: 10.5862

Surface and Volume Properties
Accessible surface: 512.118	Positive charged surface: 283.623	Negative charged surface: 228.495	Volume: 293.875
Hydrophobic surface: 402.298	Hydrophilic surface: 109.82

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

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Parent related molecule:

MMs02638189
PUBCHEM-ZINC00194161