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MMsINC code: MMs03687268

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

OC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO

InChI:

InChI=1/C16H21NO4/c1-2-6-14(16(20)21)11-15(19)17(9-10-18)12-13-7-4-3-5-8-13/h2-5,7-8,14,18H,1,6,9-12H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4314 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -1.86177	SlogP: 1.9409	Reactive groups: 0

Topological Properties
Globularity: 0.121184	Sterimol/B1: 3.05807	Sterimol/B2: 4.21458	Sterimol/B3: 5.0147
Sterimol/B4: 6.87434	Sterimol/L: 15.306

Surface and Volume Properties
Accessible surface: 543.215	Positive charged surface: 370.119	Negative charged surface: 173.096	Volume: 290.375
Hydrophobic surface: 374.773	Hydrophilic surface: 168.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03687269
PUBCHEM-ZINC06361804