MMsINC Database Search


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MMsINC code: MMs02378742

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)c1ccccc1)CCCN1CCCCC1C

InChI:

InChI=1/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6275 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.94763	SlogP: 3.1079	Reactive groups: 0

Topological Properties
Globularity: 0.0375349	Sterimol/B1: 2.15764	Sterimol/B2: 2.46222	Sterimol/B3: 4.27451
Sterimol/B4: 6.45178	Sterimol/L: 17.0042

Surface and Volume Properties
Accessible surface: 541.932	Positive charged surface: 383.663	Negative charged surface: 158.269	Volume: 278.25
Hydrophobic surface: 484.485	Hydrophilic surface: 57.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02378743
NCID-ZINC02034888