MMsINC Database Search


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MMsINC code: MMs00003092

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O(C)c1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8057 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.32987	SlogP: 0.77729	Reactive groups: 0

Topological Properties
Globularity: 0.0422458	Sterimol/B1: 2.68175	Sterimol/B2: 3.33503	Sterimol/B3: 3.39582
Sterimol/B4: 6.28591	Sterimol/L: 12.5117

Surface and Volume Properties
Accessible surface: 425.612	Positive charged surface: 255.426	Negative charged surface: 165.467	Volume: 207
Hydrophobic surface: 307.388	Hydrophilic surface: 118.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00003091
ACROSORGANICS-ZINC00056398