MMsINC Database Search


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MMsINC code: MMs00447350

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C12H16N2O3/c1-7-4-5-10(6-8(7)2)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0085 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.95953	SlogP: 0.56334	Reactive groups: 0

Topological Properties
Globularity: 0.0274138	Sterimol/B1: 2.6758	Sterimol/B2: 3.13889	Sterimol/B3: 3.30145
Sterimol/B4: 5.29867	Sterimol/L: 15.2216

Surface and Volume Properties
Accessible surface: 471.023	Positive charged surface: 266.924	Negative charged surface: 204.098	Volume: 227.375
Hydrophobic surface: 312.7	Hydrophilic surface: 158.323

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

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:

MMs00447349
AURORAFEINCHEMIE-ZINC00534027