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MMsINC code: MMs01742680

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NCCC(=O)[O-])Cc1ccc(cc1)C

InChI:

InChI=1/C12H15NO3/c1-9-2-4-10(5-3-9)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.013 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.20461	SlogP: -0.20631	Reactive groups: 0

Topological Properties
Globularity: 0.0519433	Sterimol/B1: 3.156	Sterimol/B2: 3.62509	Sterimol/B3: 3.67881
Sterimol/B4: 3.76133	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 468.504	Positive charged surface: 278.041	Negative charged surface: 190.464	Volume: 218
Hydrophobic surface: 323.237	Hydrophilic surface: 145.267

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:

MMs01742679
IBS-ZINC00507025