MMsINC Database Search


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MMsINC code: MMs00001098

Type: Ionized
Formula: C₁₃H₁₄NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1C)c(cc(c2)C)C

InChI:

InChI=1/C13H15NO2/c1-7-4-8(2)13-11(5-7)10(6-12(15)16)9(3)14-13/h4-5,14H,6H2,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.503 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -2.91388	SlogP: 1.38553	Reactive groups: 0

Topological Properties
Globularity: 0.0602573	Sterimol/B1: 2.58108	Sterimol/B2: 3.09641	Sterimol/B3: 3.54655
Sterimol/B4: 7.04493	Sterimol/L: 11.1839

Surface and Volume Properties
Accessible surface: 438.032	Positive charged surface: 242.029	Negative charged surface: 190.821	Volume: 218.25
Hydrophobic surface: 338.495	Hydrophilic surface: 99.537

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

MMs00001097
ACDBLOCKS-ZINC02582685