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MMsINC code: MMs00442299

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O(CCn1c2c(cccc2)c(C(=O)[O-])c1C)C

InChI:

InChI=1/C13H15NO3/c1-9-12(13(15)16)10-5-3-4-6-11(10)14(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1559 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.25467	SlogP: 1.22602	Reactive groups: 0

Topological Properties
Globularity: 0.0788638	Sterimol/B1: 2.62531	Sterimol/B2: 2.81741	Sterimol/B3: 3.42271
Sterimol/B4: 8.16942	Sterimol/L: 12.6904

Surface and Volume Properties
Accessible surface: 444.621	Positive charged surface: 276.228	Negative charged surface: 162.829	Volume: 228
Hydrophobic surface: 349.865	Hydrophilic surface: 94.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00442298
ASINEX-ZINC06677892