MMsINC Database Search


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MMsINC code: MMs00001256

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(N)c1cc(ccc1C)C

InChI:

InChI=1/C10H13NO2/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1963 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.25393	SlogP: 0.14864	Reactive groups: 0

Topological Properties
Globularity: 0.122238	Sterimol/B1: 3.30798	Sterimol/B2: 3.33813	Sterimol/B3: 3.87001
Sterimol/B4: 5.95735	Sterimol/L: 9.96717

Surface and Volume Properties
Accessible surface: 379.17	Positive charged surface: 205.984	Negative charged surface: 173.187	Volume: 179.125
Hydrophobic surface: 250.231	Hydrophilic surface: 128.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00001255
ACDBLOCKS-ZINC03676803