MMsINC Database Search


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MMsINC code: MMs03151198

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

Oc1cc(C)c(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C11H13NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6198 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.40562	SlogP: 0.16922	Reactive groups: 0

Topological Properties
Globularity: 0.0156535	Sterimol/B1: 2.14688	Sterimol/B2: 2.37961	Sterimol/B3: 2.3813
Sterimol/B4: 6.64336	Sterimol/L: 15.0453

Surface and Volume Properties
Accessible surface: 431.43	Positive charged surface: 241.487	Negative charged surface: 189.943	Volume: 205.25
Hydrophobic surface: 253.91	Hydrophilic surface: 177.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03151197
PUBCHEM-ZINC04671124