MMsINC Database Search


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MMsINC code: MMs01783650

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O1c2c(ccc(OC(=O)CNC(OCc3ccccc3)=O)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C23H23NO6/c1-2-3-9-17-12-21(25)30-20-13-18(10-11-19(17)20)29-22(26)14-24-23(27)28-15-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2573 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -7.01051	SlogP: 4.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0375522	Sterimol/B1: 2.31989	Sterimol/B2: 4.22915	Sterimol/B3: 4.27855
Sterimol/B4: 7.81122	Sterimol/L: 23.1393

Surface and Volume Properties
Accessible surface: 736.611	Positive charged surface: 448.588	Negative charged surface: 288.023	Volume: 388.375
Hydrophobic surface: 538.185	Hydrophilic surface: 198.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.