MMsINC Database Search


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MMsINC code: MMs01506417

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C21H25NO6/c1-13-6-8-15(21(24)28-5)12-16(13)22-19(23)9-7-14-10-17(25-2)20(27-4)18(11-14)26-3/h6,8,10-12H,7,9H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.454 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.9916	SlogP: 3.37869	Reactive groups: 0

Topological Properties
Globularity: 0.0789894	Sterimol/B1: 2.32479	Sterimol/B2: 2.6134	Sterimol/B3: 6.08705
Sterimol/B4: 8.4826	Sterimol/L: 20.1313

Surface and Volume Properties
Accessible surface: 703.223	Positive charged surface: 547.37	Negative charged surface: 155.853	Volume: 373
Hydrophobic surface: 610.951	Hydrophilic surface: 92.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.