MMsINC Database Search


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MMsINC code: MMs02366049

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1cc(ccc1)CCc1ncccc1

InChI:

InChI=1/C13H13NO/c15-13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-6,9-10,15H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3082 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.78211	SlogP: 2.57234	Reactive groups: 0

Topological Properties
Globularity: 0.0384306	Sterimol/B1: 2.59697	Sterimol/B2: 3.09524	Sterimol/B3: 3.25378
Sterimol/B4: 4.67235	Sterimol/L: 14.1449

Surface and Volume Properties
Accessible surface: 430.769	Positive charged surface: 273.497	Negative charged surface: 157.272	Volume: 207.125
Hydrophobic surface: 372.799	Hydrophilic surface: 57.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.