MMsINC Database Search


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MMsINC code: MMs02248630

Type: Ionized
Formula: C₁₂H₁₄NO+

SMILES:

Oc1c2c(ccc1C([NH3+])C)cccc2

InChI:

InChI=1/C12H13NO/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-8,14H,13H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9241 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -2.86855	SlogP: 1.9438	Reactive groups: 0

Topological Properties
Globularity: 0.031736	Sterimol/B1: 2.75696	Sterimol/B2: 2.90215	Sterimol/B3: 3.53802
Sterimol/B4: 4.87056	Sterimol/L: 12.6364

Surface and Volume Properties
Accessible surface: 391.731	Positive charged surface: 251.34	Negative charged surface: 129.846	Volume: 197.25
Hydrophobic surface: 292.263	Hydrophilic surface: 99.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02248629
NCID-ZINC01594247