MMsINC Database Search


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MMsINC code: MMs03067471

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c2c(cccc2C(C)C)c1CC(O)=O

InChI:

InChI=1/C21H23NO4/c1-12(2)14-6-5-7-15-16(11-19(23)24)21(22-20(14)15)17-10-13(25-3)8-9-18(17)26-4/h5-10,12,22H,11H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7794 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.3925	SlogP: 4.60257	Reactive groups: 0

Topological Properties
Globularity: 0.131065	Sterimol/B1: 2.52582	Sterimol/B2: 4.51203	Sterimol/B3: 5.76268
Sterimol/B4: 7.46024	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 605.445	Positive charged surface: 427.454	Negative charged surface: 174.011	Volume: 343.75
Hydrophobic surface: 476.109	Hydrophilic surface: 129.336

Pharmacophoric Properties
Hydrogen bond donors: 3	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.