MMsINC Database Search


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MMsINC code: MMs02162415

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)c1cc(ccc1)CN1CCCCC1

InChI:

InChI=1/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4992 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.97988	SlogP: 2.6371	Reactive groups: 0

Topological Properties
Globularity: 0.108524	Sterimol/B1: 2.47534	Sterimol/B2: 2.47883	Sterimol/B3: 4.47642
Sterimol/B4: 5.9565	Sterimol/L: 13.1221

Surface and Volume Properties
Accessible surface: 445.674	Positive charged surface: 311.381	Negative charged surface: 134.293	Volume: 222.875
Hydrophobic surface: 341.759	Hydrophilic surface: 103.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.