MMsINC Database Search


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MMsINC code: MMs00010452

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2C

InChI:

InChI=1/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3108 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.07655	SlogP: 2.06887	Reactive groups: 0

Topological Properties
Globularity: 0.0617213	Sterimol/B1: 2.48805	Sterimol/B2: 3.5158	Sterimol/B3: 4.36551
Sterimol/B4: 6.17701	Sterimol/L: 11.9846

Surface and Volume Properties
Accessible surface: 421.444	Positive charged surface: 341.422	Negative charged surface: 80.0218	Volume: 208.5
Hydrophobic surface: 386.608	Hydrophilic surface: 34.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.