MMsINC Database Search


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MMsINC code: MMs02268219

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1cc(CC2N(CCc3c2cc(OC)c(OC)c3)C)c(cc1OC)C(O)=O

InChI:

InChI=1/C22H27NO6/c1-23-7-6-13-9-18(26-2)20(28-4)11-15(13)17(23)8-14-10-19(27-3)21(29-5)12-16(14)22(24)25/h9-12,17H,6-8H2,1-5H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.12 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -3.44049	SlogP: 3.28634	Reactive groups: 0

Topological Properties
Globularity: 0.539653	Sterimol/B1: 2.21169	Sterimol/B2: 4.4492	Sterimol/B3: 6.31734
Sterimol/B4: 9.37167	Sterimol/L: 13.3249

Surface and Volume Properties
Accessible surface: 614.194	Positive charged surface: 515.124	Negative charged surface: 99.0702	Volume: 376.375
Hydrophobic surface: 499.642	Hydrophilic surface: 114.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.