MMsINC Database Search


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MMsINC code: MMs02647072

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])c1n(c2CCCCc2c1)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1293 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.45667	SlogP: 0.83084	Reactive groups: 0

Topological Properties
Globularity: 0.0618402	Sterimol/B1: 2.45962	Sterimol/B2: 2.72931	Sterimol/B3: 3.25027
Sterimol/B4: 5.95192	Sterimol/L: 10.9973

Surface and Volume Properties
Accessible surface: 385.285	Positive charged surface: 223.935	Negative charged surface: 161.349	Volume: 189.125
Hydrophobic surface: 262.123	Hydrophilic surface: 123.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02647071
PUBCHEM-ZINC00259228