MMsINC Database Search


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MMsINC code: MMs02847092

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])Cc1ccc(NCC=C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5302 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.96889	SlogP: 0.57687	Reactive groups: 0

Topological Properties
Globularity: 0.0451049	Sterimol/B1: 2.44594	Sterimol/B2: 3.51034	Sterimol/B3: 3.59968
Sterimol/B4: 3.90286	Sterimol/L: 14.3282

Surface and Volume Properties
Accessible surface: 419.461	Positive charged surface: 232.719	Negative charged surface: 186.742	Volume: 195
Hydrophobic surface: 260.991	Hydrophilic surface: 158.47

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:

MMs02847091
PUBCHEM-ZINC02007458