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MMsINC code: MMs00870578

Type: Ionized
Formula: C₁₁H₁₁NO₄-2

SMILES:

O=C([O-])c1ccccc1NCCCC(=O)[O-]

InChI:

InChI=1/C11H13NO4/c13-10(14)6-3-7-12-9-5-2-1-4-8(9)11(15)16/h1-2,4-5,12H,3,6-7H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3815 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.75117	SlogP: -1.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0271016	Sterimol/B1: 2.95194	Sterimol/B2: 2.95247	Sterimol/B3: 3.4771
Sterimol/B4: 5.89952	Sterimol/L: 13.8246

Surface and Volume Properties
Accessible surface: 430.455	Positive charged surface: 217.636	Negative charged surface: 212.819	Volume: 200.875
Hydrophobic surface: 245.901	Hydrophilic surface: 184.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00870577
CHEMDIV-ZINC02090407