MMsINC Database Search


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MMsINC code: MMs01342629

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C22H27NO6/c1-6-15-7-9-17(10-8-15)23-22(25)14(2)29-20(24)13-16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,14H,6,13H2,1-5H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.102 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -5.292	SlogP: 3.38764	Reactive groups: 1

Topological Properties
Globularity: 0.0305782	Sterimol/B1: 3.25678	Sterimol/B2: 4.24148	Sterimol/B3: 5.3381
Sterimol/B4: 6.37601	Sterimol/L: 22.8707

Surface and Volume Properties
Accessible surface: 738.159	Positive charged surface: 555.883	Negative charged surface: 182.276	Volume: 391.75
Hydrophobic surface: 612.008	Hydrophilic surface: 126.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.