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MMsINC code: MMs02562191

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC(OCCCC)=O

InChI:

InChI=1/C20H21NO5/c1-2-3-13-25-18(22)14-26-20(24)16-11-7-8-12-17(16)21-19(23)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5328 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.18897	SlogP: 3.439	Reactive groups: 1

Topological Properties
Globularity: 0.0159824	Sterimol/B1: 2.80422	Sterimol/B2: 2.93908	Sterimol/B3: 4.92811
Sterimol/B4: 8.49458	Sterimol/L: 20.0762

Surface and Volume Properties
Accessible surface: 665.192	Positive charged surface: 421.354	Negative charged surface: 243.838	Volume: 342.875
Hydrophobic surface: 541.871	Hydrophilic surface: 123.321

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.