MMsINC Database Search


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MMsINC code: MMs02632935

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C(Nc1nccc(c1)C)CCC(=O)[O-]

InChI:

InChI=1/C10H12N2O3/c1-7-4-5-11-8(6-7)12-9(13)2-3-10(14)15/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4457 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.13414	SlogP: -0.14138	Reactive groups: 0

Topological Properties
Globularity: 0.0144744	Sterimol/B1: 2.39092	Sterimol/B2: 2.40192	Sterimol/B3: 2.52079
Sterimol/B4: 5.76543	Sterimol/L: 15.0238

Surface and Volume Properties
Accessible surface: 423.941	Positive charged surface: 258.494	Negative charged surface: 165.446	Volume: 193.625
Hydrophobic surface: 259.52	Hydrophilic surface: 164.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02632934
PUBCHEM-ZINC00104017