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MMsINC code: MMs01595344

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)NCC1CCCCC1)C

InChI:

InChI=1/C18H25NO4/c1-13(17(21)19-11-14-5-3-2-4-6-14)23-18(22)16-9-7-15(12-20)8-10-16/h7-10,13-14,20H,2-6,11-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7339 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -4.21178	SlogP: 2.6871	Reactive groups: 0

Topological Properties
Globularity: 0.0387398	Sterimol/B1: 2.23223	Sterimol/B2: 2.54469	Sterimol/B3: 5.16368
Sterimol/B4: 5.40673	Sterimol/L: 20.4598

Surface and Volume Properties
Accessible surface: 619.265	Positive charged surface: 426.584	Negative charged surface: 192.681	Volume: 320.625
Hydrophobic surface: 467.818	Hydrophilic surface: 151.447

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.