MMsINC Database Search


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MMsINC code: MMs02860779

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)c1ccccc1)C(CNC1CCCCC1)C

InChI:

InChI=1/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7987 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.3319	SlogP: 3.1542	Reactive groups: 0

Topological Properties
Globularity: 0.0996126	Sterimol/B1: 2.32791	Sterimol/B2: 2.72742	Sterimol/B3: 4.5825
Sterimol/B4: 7.98756	Sterimol/L: 15.1809

Surface and Volume Properties
Accessible surface: 542.62	Positive charged surface: 371.021	Negative charged surface: 171.598	Volume: 278
Hydrophobic surface: 486.216	Hydrophilic surface: 56.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02860780
PUBCHEM-ZINC02034892