MMsINC Database Search


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MMsINC code: MMs01499047

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C20H23NO6/c1-13-10-16(14(2)21(13)6-7-24-3)17(22)12-27-20(23)15-4-5-18-19(11-15)26-9-8-25-18/h4-5,10-11H,6-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4965 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.22211	SlogP: 2.82864	Reactive groups: 0

Topological Properties
Globularity: 0.0219062	Sterimol/B1: 2.4041	Sterimol/B2: 3.42926	Sterimol/B3: 3.82518
Sterimol/B4: 7.03827	Sterimol/L: 22.1443

Surface and Volume Properties
Accessible surface: 667.137	Positive charged surface: 475.033	Negative charged surface: 192.104	Volume: 352.625
Hydrophobic surface: 562.802	Hydrophilic surface: 104.335

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.