MMsINC Database Search


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MMsINC code: MMs00834931

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7887 kcal/mol

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

Topological Properties
Globularity: 0.168851	Sterimol/B1: 2.50378	Sterimol/B2: 2.77729	Sterimol/B3: 4.9135
Sterimol/B4: 7.84087	Sterimol/L: 13.0653

Surface and Volume Properties
Accessible surface: 447.833	Positive charged surface: 254.231	Negative charged surface: 193.601	Volume: 239.625
Hydrophobic surface: 316.705	Hydrophilic surface: 131.128

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

search links for this molecule:

Parent related molecule:

MMs00834930
CHEMDIV-ZINC00151456