MMsINC Database Search


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MMsINC code: MMs02336620

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(N(CC(=O)C)C)cc1

InChI:

InChI=1/C11H13NO3/c1-8(13)7-12(2)10-5-3-9(4-6-10)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0434 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.88085	SlogP: 0.0753	Reactive groups: 1

Topological Properties
Globularity: 0.105052	Sterimol/B1: 2.14367	Sterimol/B2: 2.27183	Sterimol/B3: 4.21108
Sterimol/B4: 6.05784	Sterimol/L: 12.9567

Surface and Volume Properties
Accessible surface: 404.042	Positive charged surface: 227.732	Negative charged surface: 176.31	Volume: 200.75
Hydrophobic surface: 265.061	Hydrophilic surface: 138.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02336619
NCID-ZINC01708912