MMsINC Database Search


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MMsINC code: MMs00096037

Type: Ionized
Formula: C₁₄H₁₆NO₃+

SMILES:

O1c2c(cccc2)C(O)=C(C[NH+]2CCCC2)C1=O

InChI:

InChI=1/C14H15NO3/c16-13-10-5-1-2-6-12(10)18-14(17)11(13)9-15-7-3-4-8-15/h1-2,5-6,16H,3-4,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2247 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.88055	SlogP: 0.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0842199	Sterimol/B1: 3.3069	Sterimol/B2: 3.36631	Sterimol/B3: 4.12546
Sterimol/B4: 4.78863	Sterimol/L: 14.5846

Surface and Volume Properties
Accessible surface: 460.601	Positive charged surface: 320.144	Negative charged surface: 140.457	Volume: 236.875
Hydrophobic surface: 359.22	Hydrophilic surface: 101.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00096036
ASINEX-ZINC00236906