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MMsINC code: MMs03073068

Type: Ionized
Formula: C₂₁H₂₂NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9353 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.24323	SlogP: 3.64937	Reactive groups: 0

Topological Properties
Globularity: 0.0506912	Sterimol/B1: 2.52782	Sterimol/B2: 3.34006	Sterimol/B3: 4.75601
Sterimol/B4: 6.78637	Sterimol/L: 18.4484

Surface and Volume Properties
Accessible surface: 626.091	Positive charged surface: 385.829	Negative charged surface: 235.446	Volume: 340.25
Hydrophobic surface: 464.957	Hydrophilic surface: 161.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03073067
PUBCHEM-ZINC03760016