MMsINC Database Search


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MMsINC code: MMs01470767

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C22H27NO6/c1-23(14-16-8-6-5-7-9-16)20(24)15-29-21(25)11-10-17-12-18(26-2)22(28-4)19(13-17)27-3/h5-9,12-13H,10-11,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.33 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -3.69562	SlogP: 3.11317	Reactive groups: 1

Topological Properties
Globularity: 0.0417026	Sterimol/B1: 2.16638	Sterimol/B2: 3.39427	Sterimol/B3: 5.27098
Sterimol/B4: 8.03314	Sterimol/L: 21.204

Surface and Volume Properties
Accessible surface: 738.003	Positive charged surface: 562.202	Negative charged surface: 175.801	Volume: 393.75
Hydrophobic surface: 641.843	Hydrophilic surface: 96.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.