MMsINC Database Search


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MMsINC code: MMs02617050

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccccc1C

InChI:

InChI=1/C13H17NO2/c1-10-5-2-3-6-11(10)9-13(12(15)16)7-4-8-14-13/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6484 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.20899	SlogP: 1.74429	Reactive groups: 0

Topological Properties
Globularity: 0.177078	Sterimol/B1: 2.05804	Sterimol/B2: 3.00159	Sterimol/B3: 4.36838
Sterimol/B4: 6.75132	Sterimol/L: 11.964

Surface and Volume Properties
Accessible surface: 413.497	Positive charged surface: 278.763	Negative charged surface: 134.734	Volume: 222.125
Hydrophobic surface: 344.691	Hydrophilic surface: 68.806

Pharmacophoric Properties
Hydrogen bond donors: 3	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.