MMsINC Database Search


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MMsINC code: MMs00046745

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

Oc1cc(-n2c(ccc2C)C)ccc1

InChI:

InChI=1/C12H13NO/c1-9-6-7-10(2)13(9)11-4-3-5-12(14)8-11/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2937 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.8108	SlogP: 2.79974	Reactive groups: 0

Topological Properties
Globularity: 0.163946	Sterimol/B1: 2.06591	Sterimol/B2: 2.80988	Sterimol/B3: 3.96901
Sterimol/B4: 6.96919	Sterimol/L: 11.248

Surface and Volume Properties
Accessible surface: 401.248	Positive charged surface: 242.405	Negative charged surface: 158.843	Volume: 198.125
Hydrophobic surface: 340.653	Hydrophilic surface: 60.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.