MMsINC Database Search


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MMsINC code: MMs00042812

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CCn1cc(c2c1cccc2)C

InChI:

InChI=1/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0345 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -1.86747	SlogP: 1.35612	Reactive groups: 0

Topological Properties
Globularity: 0.0720288	Sterimol/B1: 2.51245	Sterimol/B2: 3.00697	Sterimol/B3: 3.0452
Sterimol/B4: 7.74938	Sterimol/L: 11.8802

Surface and Volume Properties
Accessible surface: 414.535	Positive charged surface: 221.672	Negative charged surface: 187.462	Volume: 199.875
Hydrophobic surface: 303.584	Hydrophilic surface: 110.951

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:

MMs00042811
APOLLO-ZINC00108223