MMsINC Database Search


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MMsINC code: MMs01336214

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2cc(ccc2OC1)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H21NO5/c1-14(7-8-15-5-3-2-4-6-15)21-19(22)12-24-20(23)16-9-10-17-18(11-16)26-13-25-17/h2-6,9-11,14H,7-8,12-13H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1605 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.25263	SlogP: 2.70957	Reactive groups: 0

Topological Properties
Globularity: 0.0400949	Sterimol/B1: 2.16347	Sterimol/B2: 2.5891	Sterimol/B3: 4.62836
Sterimol/B4: 7.57591	Sterimol/L: 21.6673

Surface and Volume Properties
Accessible surface: 652.327	Positive charged surface: 413.029	Negative charged surface: 239.298	Volume: 340
Hydrophobic surface: 500.508	Hydrophilic surface: 151.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.