MMsINC Database Search


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MMsINC code: MMs02306497

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(N1CCCCC1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1147 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.65309	SlogP: 2.62112	Reactive groups: 0

Topological Properties
Globularity: 0.150694	Sterimol/B1: 2.07884	Sterimol/B2: 2.91792	Sterimol/B3: 3.95039
Sterimol/B4: 6.58564	Sterimol/L: 11.8701

Surface and Volume Properties
Accessible surface: 416.731	Positive charged surface: 287.132	Negative charged surface: 129.599	Volume: 214.125
Hydrophobic surface: 391.884	Hydrophilic surface: 24.847

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.