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MMsINC code: MMs03073067

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O

InChI:

InChI=1/C21H23NO3/c1-4-25-16-7-5-6-15(10-16)21-18(12-20(23)24)17-11-14(13(2)3)8-9-19(17)22-21/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7006 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.98278	SlogP: 4.98407	Reactive groups: 0

Topological Properties
Globularity: 0.0628789	Sterimol/B1: 2.83557	Sterimol/B2: 2.94542	Sterimol/B3: 4.77663
Sterimol/B4: 7.45891	Sterimol/L: 18.7818

Surface and Volume Properties
Accessible surface: 623.612	Positive charged surface: 402.419	Negative charged surface: 217.784	Volume: 341.125
Hydrophobic surface: 442.741	Hydrophilic surface: 180.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03073068
PUBCHEM-ZINC03760016