MMsINC Database Search


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MMsINC code: MMs00798543

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C)c1ccccc1CNc1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-20-14-6-4-3-5-12(14)10-17-13-9-11(16(18)19)7-8-15(13)21-2/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)=77.903 kcal/mol

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

Topological Properties
Globularity: 0.152919	Sterimol/B1: 2.32029	Sterimol/B2: 4.34481	Sterimol/B3: 6.81187
Sterimol/B4: 6.87478	Sterimol/L: 14.2966

Surface and Volume Properties
Accessible surface: 543.803	Positive charged surface: 359.385	Negative charged surface: 184.418	Volume: 276.25
Hydrophobic surface: 436.69	Hydrophilic surface: 107.113

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:

MMs00798542
CHEMBRIDGE-ZINC04841360