MMsINC Database Search


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MMsINC code: MMs00172893

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(Oc1cc2c(NC(CC2C)(C)C)cc1)=O

InChI:

InChI=1/C22H27NO5/c1-13-12-22(2,3)23-17-8-7-15(11-16(13)17)28-21(24)14-9-18(25-4)20(27-6)19(10-14)26-5/h7-11,13,23H,12H2,1-6H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.676 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -5.00182	SlogP: 4.6293	Reactive groups: 0

Topological Properties
Globularity: 0.0704843	Sterimol/B1: 2.29522	Sterimol/B2: 5.62305	Sterimol/B3: 6.20177
Sterimol/B4: 7.06721	Sterimol/L: 19.4115

Surface and Volume Properties
Accessible surface: 682.628	Positive charged surface: 523.637	Negative charged surface: 158.991	Volume: 376.125
Hydrophobic surface: 564.19	Hydrophilic surface: 118.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.