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MMsINC code: MMs00499408

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

O(CC)c1cc(ccc1OCC)CC(=O)C1C(=N)CC(CC1=O)(C)C

InChI:

InChI=1/C20H27NO4/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-15(22)19-14(21)11-20(3,4)12-16(19)23/h7-8,10,19,21H,5-6,9,11-12H2,1-4H3/b21-14-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3129 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -4.27127	SlogP: 3.62064	Reactive groups: 1

Topological Properties
Globularity: 0.0617001	Sterimol/B1: 2.53356	Sterimol/B2: 3.05252	Sterimol/B3: 4.7891
Sterimol/B4: 8.90731	Sterimol/L: 17.7761

Surface and Volume Properties
Accessible surface: 637.732	Positive charged surface: 439.959	Negative charged surface: 197.773	Volume: 346.125
Hydrophobic surface: 465.587	Hydrophilic surface: 172.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00499409
CHEMBLOCK-ZINC00111082