MMsINC Database Search


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MMsINC code: MMs02235217

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])C(N)(\C=C\c1ccccc1)C

InChI:

InChI=1/C11H13NO2/c1-11(12,10(13)14)8-7-9-5-3-2-4-6-9/h2-8H,12H2,1H3,(H,13,14)/p-1/b8-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5396 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -2.13912	SlogP: 0.1671	Reactive groups: 0

Topological Properties
Globularity: 0.103938	Sterimol/B1: 2.12898	Sterimol/B2: 3.64018	Sterimol/B3: 4.21868
Sterimol/B4: 5.24966	Sterimol/L: 12.4439

Surface and Volume Properties
Accessible surface: 406.247	Positive charged surface: 217.564	Negative charged surface: 188.683	Volume: 191.75
Hydrophobic surface: 269.55	Hydrophilic surface: 136.697

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:

MMs02235216
NCID-ZINC01576688