MMsINC Database Search


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MMsINC code: MMs01179822

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1cc2OCOc2cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1417 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.81901	SlogP: 3.39007	Reactive groups: 0

Topological Properties
Globularity: 0.077816	Sterimol/B1: 2.302	Sterimol/B2: 3.93008	Sterimol/B3: 5.11377
Sterimol/B4: 7.13362	Sterimol/L: 17.2275

Surface and Volume Properties
Accessible surface: 591.258	Positive charged surface: 404.002	Negative charged surface: 187.256	Volume: 332.125
Hydrophobic surface: 424.88	Hydrophilic surface: 166.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.