MMsINC Database Search


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MMsINC code: MMs01421887

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C20H23NO5/c1-3-25-18-7-5-4-6-17(18)21-19(22)14-26-20(23)13-10-15-8-11-16(24-2)12-9-15/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5467 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.1344	SlogP: 3.20837	Reactive groups: 1

Topological Properties
Globularity: 0.0205018	Sterimol/B1: 1.969	Sterimol/B2: 3.52288	Sterimol/B3: 3.85463
Sterimol/B4: 8.42447	Sterimol/L: 22.1237

Surface and Volume Properties
Accessible surface: 692.759	Positive charged surface: 471.814	Negative charged surface: 220.944	Volume: 350.75
Hydrophobic surface: 569.431	Hydrophilic surface: 123.328

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.