MMsINC Database Search


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MMsINC code: MMs00000528

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1179 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.56103	SlogP: 2.2496	Reactive groups: 0

Topological Properties
Globularity: 0.123191	Sterimol/B1: 2.79165	Sterimol/B2: 3.11112	Sterimol/B3: 3.98944
Sterimol/B4: 5.16218	Sterimol/L: 13.3067

Surface and Volume Properties
Accessible surface: 443.094	Positive charged surface: 301.598	Negative charged surface: 141.496	Volume: 222.25
Hydrophobic surface: 346.517	Hydrophilic surface: 96.577

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.