MMsINC Database Search


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MMsINC code: MMs01625624

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H25NO6/c1-12-7-13(2)20(14(3)8-12)28-11-19(23)22-16-10-18(26-5)17(25-4)9-15(16)21(24)27-6/h7-10H,11H2,1-6H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.165 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.70904	SlogP: 3.43316	Reactive groups: 0

Topological Properties
Globularity: 0.060458	Sterimol/B1: 3.95311	Sterimol/B2: 4.68338	Sterimol/B3: 5.96735
Sterimol/B4: 7.22012	Sterimol/L: 19.5313

Surface and Volume Properties
Accessible surface: 690.999	Positive charged surface: 519.202	Negative charged surface: 171.797	Volume: 372.75
Hydrophobic surface: 612.498	Hydrophilic surface: 78.501

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.