MMsINC Database Search


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MMsINC code: MMs02131094

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1OC)CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-20-14-8-7-11(9-15(14)21-2)10-17-13-6-4-3-5-12(13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9241 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.27985	SlogP: 1.9458	Reactive groups: 0

Topological Properties
Globularity: 0.112733	Sterimol/B1: 2.48999	Sterimol/B2: 4.24616	Sterimol/B3: 4.86683
Sterimol/B4: 7.00999	Sterimol/L: 16.4578

Surface and Volume Properties
Accessible surface: 538.658	Positive charged surface: 356.98	Negative charged surface: 181.679	Volume: 275.375
Hydrophobic surface: 440.154	Hydrophilic surface: 98.504

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

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:

MMs02131093
MAYBRIDGE-ZINC00096824