MMsINC Database Search


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MMsINC code: MMs02329137

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1cc(C)c(NC(=O)C)c(c1)C

InChI:

InChI=1/C11H13NO3/c1-6-4-9(11(14)15)5-7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6645 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.14512	SlogP: 0.62534	Reactive groups: 0

Topological Properties
Globularity: 0.0367914	Sterimol/B1: 2.23344	Sterimol/B2: 2.44906	Sterimol/B3: 2.92952
Sterimol/B4: 7.3516	Sterimol/L: 12.8378

Surface and Volume Properties
Accessible surface: 408.171	Positive charged surface: 217.086	Negative charged surface: 191.085	Volume: 197.375
Hydrophobic surface: 284.742	Hydrophilic surface: 123.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02329136
NCID-ZINC01698870