MMsINC Database Search


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MMsINC code: MMs02795547

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(CC(OC)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H23NO6/c1-5-28-22(25)21-14(2)23(15-6-8-16(26-3)9-7-15)19-11-10-17(12-18(19)21)29-13-20(24)27-4/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.405 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.92391	SlogP: 3.67602	Reactive groups: 1

Topological Properties
Globularity: 0.0454363	Sterimol/B1: 2.48469	Sterimol/B2: 2.84861	Sterimol/B3: 4.75235
Sterimol/B4: 12.4269	Sterimol/L: 18.6672

Surface and Volume Properties
Accessible surface: 709.79	Positive charged surface: 481.927	Negative charged surface: 223.182	Volume: 376.625
Hydrophobic surface: 584.039	Hydrophilic surface: 125.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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.