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MMsINC code: MMs01396898

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(O)CNCCOc1ccc(cc1)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H25NO4/c1-15-6-8-19(9-7-15)24-11-10-21-13-18(23)14-25-20-5-3-4-17(12-20)16(2)22/h3-9,12,18,21,23H,10-11,13-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4952 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.63057	SlogP: 2.60592	Reactive groups: 0

Topological Properties
Globularity: 0.0193738	Sterimol/B1: 2.91349	Sterimol/B2: 2.92136	Sterimol/B3: 3.61112
Sterimol/B4: 6.11781	Sterimol/L: 22.9183

Surface and Volume Properties
Accessible surface: 676.875	Positive charged surface: 440.507	Negative charged surface: 236.368	Volume: 346.75
Hydrophobic surface: 573.532	Hydrophilic surface: 103.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01396899
ENAMINE-ZINC03362945