MMsINC Database Search


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MMsINC code: MMs01499886

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

o1c2c(cccc2)c(COCC)c1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C22H23NO6/c1-3-27-13-18-17-6-4-5-7-19(17)29-21(18)22(25)28-14-20(24)23-12-15-8-10-16(26-2)11-9-15/h4-11H,3,12-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.373 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -5.79912	SlogP: 3.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0311807	Sterimol/B1: 2.53722	Sterimol/B2: 2.94745	Sterimol/B3: 4.35652
Sterimol/B4: 10.1495	Sterimol/L: 22.1035

Surface and Volume Properties
Accessible surface: 738.87	Positive charged surface: 502.638	Negative charged surface: 231	Volume: 379
Hydrophobic surface: 593.203	Hydrophilic surface: 145.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.