MMsINC Database Search


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MMsINC code: MMs02546039

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O(C)c1cc(N)ccc1-c1ccccc1

InChI:

InChI=1/C13H13NO/c1-15-13-9-11(14)7-8-12(13)10-5-3-2-4-6-10/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6208 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.58252	SlogP: 2.9444	Reactive groups: 0

Topological Properties
Globularity: 0.06227	Sterimol/B1: 2.35736	Sterimol/B2: 2.4082	Sterimol/B3: 3.44105
Sterimol/B4: 7.30192	Sterimol/L: 12.8693

Surface and Volume Properties
Accessible surface: 419.786	Positive charged surface: 276.631	Negative charged surface: 139.005	Volume: 207.375
Hydrophobic surface: 356.681	Hydrophilic surface: 63.105

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.