MMsINC Database Search


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MMsINC code: MMs01227642

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1ccccc1C

InChI:

InChI=1/C16H25NO2/c1-13-7-9-17(10-8-13)11-15(18)12-19-16-6-4-3-5-14(16)2/h3-6,13,15,18H,7-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8799 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.56045	SlogP: 2.46662	Reactive groups: 0

Topological Properties
Globularity: 0.0366065	Sterimol/B1: 2.11277	Sterimol/B2: 3.28396	Sterimol/B3: 3.55585
Sterimol/B4: 6.63824	Sterimol/L: 17.5487

Surface and Volume Properties
Accessible surface: 543.954	Positive charged surface: 397.847	Negative charged surface: 146.107	Volume: 284.375
Hydrophobic surface: 482.186	Hydrophilic surface: 61.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01227643
ENAMINE-ZINC00249932