MMsINC Database Search


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MMsINC code: MMs00054955

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(N2CCCC2)cc1

InChI:

InChI=1/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0703 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -2.09452	SlogP: 0.6503	Reactive groups: 0

Topological Properties
Globularity: 0.0342461	Sterimol/B1: 2.43962	Sterimol/B2: 2.80729	Sterimol/B3: 2.99565
Sterimol/B4: 4.82623	Sterimol/L: 12.6409

Surface and Volume Properties
Accessible surface: 393.345	Positive charged surface: 241.711	Negative charged surface: 151.635	Volume: 186.875
Hydrophobic surface: 291.4	Hydrophilic surface: 101.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00054954
APOLLO-ZINC02574945