MMsINC Database Search


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MMsINC code: MMs00257500

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H23NO5/c1-4-5-12-26-20(23)14-8-6-9-15(13-14)21-19(22)18-16(24-2)10-7-11-17(18)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.248 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.88156	SlogP: 3.913	Reactive groups: 0

Topological Properties
Globularity: 0.051281	Sterimol/B1: 3.3744	Sterimol/B2: 4.66398	Sterimol/B3: 5.37153
Sterimol/B4: 5.49512	Sterimol/L: 20.0141

Surface and Volume Properties
Accessible surface: 676.419	Positive charged surface: 484.602	Negative charged surface: 191.817	Volume: 349
Hydrophobic surface: 570.899	Hydrophilic surface: 105.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.