MMsINC Database Search


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MMsINC code: MMs01870478

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])c1ncc(cc1)CCCCC

InChI:

InChI=1/C11H15NO2/c1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h6-8H,2-5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2773 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.73086	SlogP: 1.17777	Reactive groups: 0

Topological Properties
Globularity: 0.0606211	Sterimol/B1: 2.60109	Sterimol/B2: 3.48775	Sterimol/B3: 3.57944
Sterimol/B4: 3.7794	Sterimol/L: 14.9166

Surface and Volume Properties
Accessible surface: 434.211	Positive charged surface: 277.555	Negative charged surface: 156.656	Volume: 198.625
Hydrophobic surface: 303.905	Hydrophilic surface: 130.306

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:

MMs01870477
IBS-ZINC03099891