MMsINC Database Search


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MMsINC code: MMs03068949

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CC)c1ccc(cc1C(C)(C)C)-c1cn2c(C=CC=C2)c1C(O)=O

InChI:

InChI=1/C21H23NO3/c1-5-25-18-10-9-14(12-16(18)21(2,3)4)15-13-22-11-7-6-8-17(22)19(15)20(23)24/h6-13H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4653 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.25532	SlogP: 5.047	Reactive groups: 0

Topological Properties
Globularity: 0.0804883	Sterimol/B1: 2.56455	Sterimol/B2: 3.07053	Sterimol/B3: 4.79924
Sterimol/B4: 7.28992	Sterimol/L: 16.6933

Surface and Volume Properties
Accessible surface: 603.659	Positive charged surface: 350.208	Negative charged surface: 253.451	Volume: 339.375
Hydrophobic surface: 433.546	Hydrophilic surface: 170.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068950
PUBCHEM-ZINC03748482