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MMsINC code: MMs03111593

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCOC(=O)CCc1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO3/c1-15-6-9-17(10-7-15)23-12-13-24-20(22)11-8-16-14-21-19-5-3-2-4-18(16)19/h2-7,9-10,14,21H,8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2597 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.31854	SlogP: 4.03109	Reactive groups: 1

Topological Properties
Globularity: 0.0708292	Sterimol/B1: 2.51207	Sterimol/B2: 4.22734	Sterimol/B3: 5.10072
Sterimol/B4: 6.38173	Sterimol/L: 19.6331

Surface and Volume Properties
Accessible surface: 639.293	Positive charged surface: 400.18	Negative charged surface: 234.479	Volume: 324.375
Hydrophobic surface: 549.102	Hydrophilic surface: 90.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.