MMsINC Database Search


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MMsINC code: MMs00867844

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OCCC)=O)c1c(cccc1C)C

InChI:

InChI=1/C20H23NO4/c1-4-11-24-20(23)16-9-6-10-17(12-16)21-18(22)13-25-19-14(2)7-5-8-15(19)3/h5-10,12H,4,11,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5214 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.66334	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.0473074	Sterimol/B1: 2.54573	Sterimol/B2: 3.77667	Sterimol/B3: 4.56272
Sterimol/B4: 8.02782	Sterimol/L: 20.4438

Surface and Volume Properties
Accessible surface: 655.469	Positive charged surface: 416.572	Negative charged surface: 238.897	Volume: 341
Hydrophobic surface: 546.406	Hydrophilic surface: 109.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.