MMsINC Database Search


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MMsINC code: MMs02617047

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)CCc1ccccc1

InChI:

InChI=1/C13H17NO2/c15-12(16)13(8-4-10-14-13)9-7-11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2543 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.93684	SlogP: 1.82597	Reactive groups: 0

Topological Properties
Globularity: 0.116688	Sterimol/B1: 3.24194	Sterimol/B2: 3.40808	Sterimol/B3: 3.56304
Sterimol/B4: 5.07054	Sterimol/L: 13.2198

Surface and Volume Properties
Accessible surface: 442.575	Positive charged surface: 290.435	Negative charged surface: 152.14	Volume: 223.125
Hydrophobic surface: 351.396	Hydrophilic surface: 91.179

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.