MMsINC Database Search


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MMsINC code: MMs01703485

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(CC(C)C)c1ccc(cc1OC)C(OC(C(=O)N(C)C)c1ccccc1)=O

InChI:

InChI=1/C22H27NO5/c1-15(2)14-27-18-12-11-17(13-19(18)26-5)22(25)28-20(21(24)23(3)4)16-9-7-6-8-10-16/h6-13,15,20H,14H2,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.214 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -4.4326	SlogP: 3.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0683037	Sterimol/B1: 3.76776	Sterimol/B2: 5.00596	Sterimol/B3: 5.86808
Sterimol/B4: 6.14981	Sterimol/L: 17.7132

Surface and Volume Properties
Accessible surface: 700.727	Positive charged surface: 497.489	Negative charged surface: 203.238	Volume: 383.875
Hydrophobic surface: 596.898	Hydrophilic surface: 103.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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.