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MMsINC code: MMs03068179

Type: Ionized
Formula: C₂₂H₂₄NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]

InChI:

InChI=1/C22H25NO3/c1-4-14(3)16-8-11-20-18(12-16)19(13-21(24)25)22(23-20)15-6-9-17(10-7-15)26-5-2/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1571 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -6.75845	SlogP: 4.03947	Reactive groups: 0

Topological Properties
Globularity: 0.0450788	Sterimol/B1: 3.15528	Sterimol/B2: 4.80604	Sterimol/B3: 4.86234
Sterimol/B4: 5.35553	Sterimol/L: 20.4391

Surface and Volume Properties
Accessible surface: 648.91	Positive charged surface: 411.166	Negative charged surface: 234.322	Volume: 360.625
Hydrophobic surface: 483.141	Hydrophilic surface: 165.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03068178
PUBCHEM-ZINC03746052