MMsINC Database Search


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MMsINC code: MMs01243495

Type: Ionized
Formula: C₁₁H₁₃N₂O₂-

SMILES:

O=C([O-])c1nccc(N2CCCCC2)c1

InChI:

InChI=1/C11H14N2O2/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6946 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -1.19107	SlogP: 0.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0971625	Sterimol/B1: 2.54369	Sterimol/B2: 3.17259	Sterimol/B3: 3.68046
Sterimol/B4: 6.35992	Sterimol/L: 12.2804

Surface and Volume Properties
Accessible surface: 402.782	Positive charged surface: 276.875	Negative charged surface: 125.907	Volume: 200.625
Hydrophobic surface: 285.107	Hydrophilic surface: 117.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01243494
ENAMINE-ZINC01703858