MMsINC Database Search


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MMsINC code: MMs00442221

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C)c1cc2c(n(CC)c(C)c2C=O)cc1

InChI:

InChI=1/C13H15NO2/c1-4-14-9(2)12(8-15)11-7-10(16-3)5-6-13(11)14/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7975 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.26588	SlogP: 3.05712	Reactive groups: 1

Topological Properties
Globularity: 0.0453172	Sterimol/B1: 2.06433	Sterimol/B2: 2.41508	Sterimol/B3: 3.55839
Sterimol/B4: 7.92343	Sterimol/L: 12.8713

Surface and Volume Properties
Accessible surface: 428.049	Positive charged surface: 290.606	Negative charged surface: 132.509	Volume: 222.75
Hydrophobic surface: 334.695	Hydrophilic surface: 93.354

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.