MMsINC Database Search


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MMsINC code: MMs01703813

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1ccc(cc1)CO)c1ccccc1

InChI:

InChI=1/C20H21NO5/c22-14-15-6-8-17(9-7-15)20(24)26-18(16-4-2-1-3-5-16)19(23)21-10-12-25-13-11-21/h1-9,18,22H,10-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.39 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.66359	SlogP: 2.2977	Reactive groups: 0

Topological Properties
Globularity: 0.104962	Sterimol/B1: 2.51893	Sterimol/B2: 3.32372	Sterimol/B3: 4.48749
Sterimol/B4: 9.35596	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 620.903	Positive charged surface: 406.86	Negative charged surface: 214.043	Volume: 336
Hydrophobic surface: 488.071	Hydrophilic surface: 132.832

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.