MMsINC Database Search


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MMsINC code: MMs00834929

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1c(cccc1C)CC

InChI:

InChI=1/C14H17NO3/c1-3-10-6-4-5-9(2)13(10)15-8-11(14(17)18)7-12(15)16/h4-6,11H,3,7-8H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4806 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.36067	SlogP: 0.66019	Reactive groups: 0

Topological Properties
Globularity: 0.200502	Sterimol/B1: 2.49878	Sterimol/B2: 3.2304	Sterimol/B3: 5.13939
Sterimol/B4: 8.08473	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 446.694	Positive charged surface: 248.618	Negative charged surface: 198.076	Volume: 239.75
Hydrophobic surface: 315.058	Hydrophilic surface: 131.636

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

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Parent related molecule:

MMs00834928
CHEMDIV-ZINC00151455