MMsINC Database Search


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MMsINC code: MMs00445780

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC=1c2c(N(C)C(=O)C=1CC)cccc2

InChI:

InChI=1/C12H13NO2/c1-3-8-11(14)9-6-4-5-7-10(9)13(2)12(8)15/h4-7,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0294 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.31545	SlogP: 2.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0567146	Sterimol/B1: 2.11403	Sterimol/B2: 3.47835	Sterimol/B3: 4.25373
Sterimol/B4: 5.18314	Sterimol/L: 12.2403

Surface and Volume Properties
Accessible surface: 393.951	Positive charged surface: 261.529	Negative charged surface: 132.421	Volume: 197.375
Hydrophobic surface: 310.247	Hydrophilic surface: 83.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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.