MMsINC Database Search


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MMsINC code: MMs03099625

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(CCN(C1)Cc1ccccc1)C

InChI:

InChI=1/C13H17NO2/c1-13(12(15)16)7-8-14(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1889 kcal/mol

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

Topological Properties
Globularity: 0.116533	Sterimol/B1: 2.36551	Sterimol/B2: 2.48176	Sterimol/B3: 4.63047
Sterimol/B4: 5.04352	Sterimol/L: 13.8863

Surface and Volume Properties
Accessible surface: 440.037	Positive charged surface: 290.452	Negative charged surface: 149.586	Volume: 224.625
Hydrophobic surface: 334.099	Hydrophilic surface: 105.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.