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MMsINC code: MMs01584377

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

Oc1ccccc1C(OC(C(=O)NCCC=1CCCCC=1)C)=O

InChI:

InChI=1/C18H23NO4/c1-13(23-18(22)15-9-5-6-10-16(15)20)17(21)19-12-11-14-7-3-2-4-8-14/h5-7,9-10,13,20H,2-4,8,11-12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2056 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.87179	SlogP: 2.9442	Reactive groups: 0

Topological Properties
Globularity: 0.0501845	Sterimol/B1: 2.15556	Sterimol/B2: 2.42836	Sterimol/B3: 5.22193
Sterimol/B4: 6.79251	Sterimol/L: 19.2253

Surface and Volume Properties
Accessible surface: 616.796	Positive charged surface: 415.434	Negative charged surface: 201.362	Volume: 314.875
Hydrophobic surface: 473.903	Hydrophilic surface: 142.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.