MMsINC Database Search


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MMsINC code: MMs02878160

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.56381 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.70224	SlogP: 0.9717	Reactive groups: 0

Topological Properties
Globularity: 0.012194	Sterimol/B1: 2.37206	Sterimol/B2: 2.37311	Sterimol/B3: 4.60874
Sterimol/B4: 4.67319	Sterimol/L: 16.3694

Surface and Volume Properties
Accessible surface: 478.929	Positive charged surface: 292.145	Negative charged surface: 186.784	Volume: 228.25
Hydrophobic surface: 327.638	Hydrophilic surface: 151.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02878159
PUBCHEM-ZINC02163654