MMsINC Database Search


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MMsINC code: MMs02091239

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1c2c(ccc(N(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7778 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.02881	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.019817	Sterimol/B1: 2.27388	Sterimol/B2: 2.35954	Sterimol/B3: 2.4831
Sterimol/B4: 6.50336	Sterimol/L: 12.1228

Surface and Volume Properties
Accessible surface: 409.318	Positive charged surface: 277.201	Negative charged surface: 132.117	Volume: 201.875
Hydrophobic surface: 343.268	Hydrophilic surface: 66.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.