MMsINC Database Search


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MMsINC code: MMs02980883

Type: Neutral
Formula: C₁₆H₂₄N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCC(=O)NCCC

InChI:

InChI=1/C16H24N2O5/c1-5-7-17-14(19)6-8-18-16(20)11-9-12(21-2)15(23-4)13(10-11)22-3/h9-10H,5-8H2,1-4H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2064 kcal/mol

Physical Properties
Molecular Weight: 324.377 g/mol	logS: -2.26562	SlogP: 1.3585	Reactive groups: 0

Topological Properties
Globularity: 0.0145993	Sterimol/B1: 2.76003	Sterimol/B2: 2.92805	Sterimol/B3: 5.07729
Sterimol/B4: 5.96346	Sterimol/L: 20.1809

Surface and Volume Properties
Accessible surface: 630.82	Positive charged surface: 509.714	Negative charged surface: 121.106	Volume: 318.75
Hydrophobic surface: 499.669	Hydrophilic surface: 131.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.