MMsINC Database Search


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MMsINC code: MMs02630876

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(NCC(C(=O)[O-])c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H14N2O3/c1-8(16)14-7-11(13(17)18)10-6-15-12-5-3-2-4-9(10)12/h2-6,11,15H,7H2,1H3,(H,14,16)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0375 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.02059	SlogP: 0.1375	Reactive groups: 0

Topological Properties
Globularity: 0.0753821	Sterimol/B1: 3.05032	Sterimol/B2: 3.72932	Sterimol/B3: 4.38796
Sterimol/B4: 5.26763	Sterimol/L: 14.1442

Surface and Volume Properties
Accessible surface: 464.973	Positive charged surface: 252.118	Negative charged surface: 208.218	Volume: 231.625
Hydrophobic surface: 303.809	Hydrophilic surface: 161.164

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:

MMs02630875
PUBCHEM-ZINC00058135