MMsINC Database Search


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MMsINC code: MMs03859549

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1ccc(OC)cc1-c1c(C(OCC)=O)c(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C21H25NO6/c1-7-27-20(23)17-12(3)22-13(4)18(21(24)28-8-2)19(17)15-11-14(25-5)9-10-16(15)26-6/h9-11H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.233 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.69854	SlogP: 3.73604	Reactive groups: 0

Topological Properties
Globularity: 0.250175	Sterimol/B1: 4.51899	Sterimol/B2: 5.15975	Sterimol/B3: 6.17837
Sterimol/B4: 7.08878	Sterimol/L: 15.6195

Surface and Volume Properties
Accessible surface: 658.824	Positive charged surface: 483.864	Negative charged surface: 174.687	Volume: 373.625
Hydrophobic surface: 549.049	Hydrophilic surface: 109.775

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.