MMsINC Database Search


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MMsINC code: MMs00000120

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1c2c([nH]c1C(C)(C)C)cccc2

InChI:

InChI=1/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7278 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.59959	SlogP: 3.2779	Reactive groups: 1

Topological Properties
Globularity: 0.0943944	Sterimol/B1: 2.43913	Sterimol/B2: 3.62364	Sterimol/B3: 3.62467
Sterimol/B4: 6.67385	Sterimol/L: 11.6076

Surface and Volume Properties
Accessible surface: 405.273	Positive charged surface: 234.164	Negative charged surface: 165.172	Volume: 210
Hydrophobic surface: 292.833	Hydrophilic surface: 112.44

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.