MMsINC Database Search


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MMsINC code: MMs02214885

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

OCC1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C13H15NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-4,9,14-15H,5-8H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0537 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.12216	SlogP: 2.26504	Reactive groups: 0

Topological Properties
Globularity: 0.0369104	Sterimol/B1: 2.4734	Sterimol/B2: 2.91575	Sterimol/B3: 2.96561
Sterimol/B4: 5.89612	Sterimol/L: 13.7136

Surface and Volume Properties
Accessible surface: 417.244	Positive charged surface: 294.997	Negative charged surface: 116.403	Volume: 205.375
Hydrophobic surface: 339.387	Hydrophilic surface: 77.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.