MMsINC Database Search


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MMsINC code: MMs03760532

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OC=C)=O

InChI:

InChI=1/C20H21NO5/c1-3-25-19(22)18(13-15-9-11-17(24-2)12-10-15)21-20(23)26-14-16-7-5-4-6-8-16/h3-12,18H,1,13-14H2,2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0745 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.0672	SlogP: 3.48577	Reactive groups: 1

Topological Properties
Globularity: 0.0678072	Sterimol/B1: 2.5708	Sterimol/B2: 2.76411	Sterimol/B3: 4.46214
Sterimol/B4: 13.476	Sterimol/L: 15.3892

Surface and Volume Properties
Accessible surface: 678.461	Positive charged surface: 402.898	Negative charged surface: 275.564	Volume: 347.5
Hydrophobic surface: 549.465	Hydrophilic surface: 128.996

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