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MMsINC code: MMs02041150

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(CC(O)CNC1CCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H23NO3/c1-12(18)13-6-8-16(9-7-13)20-11-15(19)10-17-14-4-2-3-5-14/h6-9,14-15,17,19H,2-5,10-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8163 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.26785	SlogP: 2.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0297039	Sterimol/B1: 2.1647	Sterimol/B2: 3.14977	Sterimol/B3: 3.55867
Sterimol/B4: 6.15105	Sterimol/L: 18.6339

Surface and Volume Properties
Accessible surface: 568.594	Positive charged surface: 390.141	Negative charged surface: 178.452	Volume: 285.375
Hydrophobic surface: 465.459	Hydrophilic surface: 103.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02041151
IFLAB-ZINC04320501