MMsINC Database Search


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MMsINC code: MMs00866250

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.424 kcal/mol

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

Topological Properties
Globularity: 0.118725	Sterimol/B1: 2.51612	Sterimol/B2: 6.21717	Sterimol/B3: 6.80606
Sterimol/B4: 7.72348	Sterimol/L: 18.2576

Surface and Volume Properties
Accessible surface: 700.964	Positive charged surface: 590.811	Negative charged surface: 110.153	Volume: 383.125
Hydrophobic surface: 632.075	Hydrophilic surface: 68.889

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.