MMsINC Database Search


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MMsINC code: MMs00866249

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1cc(ccc1OC)CC1=NC(Cc2c1cc(OC)c(OC)c2)C(OC)=O

InChI:

InChI=1/C22H25NO6/c1-25-18-7-6-13(9-19(18)26-2)8-16-15-12-21(28-4)20(27-3)11-14(15)10-17(23-16)22(24)29-5/h6-7,9,11-12,17H,8,10H2,1-5H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.802 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -4.40749	SlogP: 2.85044	Reactive groups: 0

Topological Properties
Globularity: 0.131134	Sterimol/B1: 2.19095	Sterimol/B2: 5.29997	Sterimol/B3: 7.22016
Sterimol/B4: 8.65067	Sterimol/L: 18.1938

Surface and Volume Properties
Accessible surface: 694.472	Positive charged surface: 583.399	Negative charged surface: 111.073	Volume: 382.125
Hydrophobic surface: 629.382	Hydrophilic surface: 65.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.