MMsINC Database Search


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MMsINC code: MMs01181026

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1c2OCOc2ccc1)C1CC1

InChI:

InChI=1/C20H19NO5/c22-20(13-4-7-16-18(10-13)24-9-8-23-16)21(15-5-6-15)11-14-2-1-3-17-19(14)26-12-25-17/h1-4,7,10,15H,5-6,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.557 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.95	SlogP: 3.2577	Reactive groups: 0

Topological Properties
Globularity: 0.140052	Sterimol/B1: 2.32276	Sterimol/B2: 2.86805	Sterimol/B3: 6.58862
Sterimol/B4: 7.93768	Sterimol/L: 15.2592

Surface and Volume Properties
Accessible surface: 571.117	Positive charged surface: 398.936	Negative charged surface: 172.181	Volume: 326
Hydrophobic surface: 458.811	Hydrophilic surface: 112.306

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.