MMsINC Database Search


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MMsINC code: MMs01899054

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCn1c(cc(C(OC)=O)c1C)-c1ccccc1

InChI:

InChI=1/C23H25NO4/c1-16-19(23(25)28-4)15-20(18-8-6-5-7-9-18)24(16)13-12-17-10-11-21(26-2)22(14-17)27-3/h5-11,14-15H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.822 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.74254	SlogP: 4.77639	Reactive groups: 0

Topological Properties
Globularity: 0.0248347	Sterimol/B1: 2.03673	Sterimol/B2: 2.41322	Sterimol/B3: 3.40306
Sterimol/B4: 10.051	Sterimol/L: 18.7918

Surface and Volume Properties
Accessible surface: 645.935	Positive charged surface: 449.288	Negative charged surface: 196.646	Volume: 379.375
Hydrophobic surface: 585.868	Hydrophilic surface: 60.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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.