MMsINC Database Search


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MMsINC code: MMs00946580

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1c2c(cc(OC)c(OC)c2)C(C)=C(CC(=O)NCCc2ccccc2OC)C1=O

InChI:

InChI=1/C23H25NO6/c1-14-16-11-20(28-3)21(29-4)13-19(16)30-23(26)17(14)12-22(25)24-10-9-15-7-5-6-8-18(15)27-2/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.676 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.14599	SlogP: 3.15387	Reactive groups: 0

Topological Properties
Globularity: 0.0611131	Sterimol/B1: 2.91216	Sterimol/B2: 3.24951	Sterimol/B3: 5.30702
Sterimol/B4: 7.10283	Sterimol/L: 19.6897

Surface and Volume Properties
Accessible surface: 717.264	Positive charged surface: 525.644	Negative charged surface: 191.62	Volume: 391.375
Hydrophobic surface: 604.723	Hydrophilic surface: 112.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.