MMsINC Database Search


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MMsINC code: MMs00747977

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1c2c(n(c1)CC(C)C)cccc2

InChI:

InChI=1/C13H15NO/c1-10(2)7-14-8-11(9-15)12-5-3-4-6-13(12)14/h3-6,8-10H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6645 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.30565	SlogP: 3.3762	Reactive groups: 1

Topological Properties
Globularity: 0.0848499	Sterimol/B1: 3.10333	Sterimol/B2: 3.31393	Sterimol/B3: 5.29672
Sterimol/B4: 5.35567	Sterimol/L: 11.4578

Surface and Volume Properties
Accessible surface: 410.482	Positive charged surface: 255.127	Negative charged surface: 150.761	Volume: 211.5
Hydrophobic surface: 298.887	Hydrophilic surface: 111.595

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.