MMsINC Database Search


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MMsINC code: MMs02355358

Type: Ionized
Formula: C₁₁H₁₃N₂O₃-

SMILES:

O=C(NCCCC)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C11H14N2O3/c1-2-3-6-13-10(14)9-8(11(15)16)5-4-7-12-9/h4-5,7H,2-3,6H2,1H3,(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)=28.0508 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -1.69984	SlogP: -0.025	Reactive groups: 0

Topological Properties
Globularity: 0.0563891	Sterimol/B1: 2.46196	Sterimol/B2: 4.15143	Sterimol/B3: 4.29514
Sterimol/B4: 4.83361	Sterimol/L: 14.3881

Surface and Volume Properties
Accessible surface: 449.515	Positive charged surface: 286.19	Negative charged surface: 163.325	Volume: 210.25
Hydrophobic surface: 293.727	Hydrophilic surface: 155.788

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:

MMs02355357
NCID-ZINC01732721