MMsINC Database Search


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MMsINC code: MMs00260499

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3546 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.87099	SlogP: -0.0535	Reactive groups: 0

Topological Properties
Globularity: 0.0212882	Sterimol/B1: 2.48221	Sterimol/B2: 2.76419	Sterimol/B3: 3.35736
Sterimol/B4: 4.69367	Sterimol/L: 15.3374

Surface and Volume Properties
Accessible surface: 433.411	Positive charged surface: 245.276	Negative charged surface: 188.136	Volume: 200.5
Hydrophobic surface: 288.671	Hydrophilic surface: 144.74

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:

MMs00260498
ASINEX-ZINC02008743