MMsINC Database Search


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MMsINC code: MMs03004399

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(C(=O)c1cc2c(nc(cc2)C)cc1)C

InChI:

InChI=1/C12H11NO2/c1-8-3-4-9-7-10(12(14)15-2)5-6-11(9)13-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1406 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.66854	SlogP: 2.32982	Reactive groups: 0

Topological Properties
Globularity: 0.0098728	Sterimol/B1: 2.37591	Sterimol/B2: 2.51192	Sterimol/B3: 3.6162
Sterimol/B4: 4.7785	Sterimol/L: 14.3623

Surface and Volume Properties
Accessible surface: 420.482	Positive charged surface: 268.606	Negative charged surface: 146.284	Volume: 197.875
Hydrophobic surface: 361.734	Hydrophilic surface: 58.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.