MMsINC Database Search


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MMsINC code: MMs02851726

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O(CCC)CCn1c2c(cccc2)cc1

InChI:

InChI=1/C13H17NO/c1-2-10-15-11-9-14-8-7-12-5-3-4-6-13(12)14/h3-8H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2777 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.24041	SlogP: 3.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0495437	Sterimol/B1: 2.26456	Sterimol/B2: 3.95193	Sterimol/B3: 4.14976
Sterimol/B4: 5.20885	Sterimol/L: 15.0093

Surface and Volume Properties
Accessible surface: 461.877	Positive charged surface: 310.612	Negative charged surface: 145.886	Volume: 222.5
Hydrophobic surface: 417.062	Hydrophilic surface: 44.815

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.