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MMsINC code: MMs03154486

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(CCc1ccccc1)c1ccc(NC(=O)CC(CC(=O)[O-])(C)C)cc1

InChI:

InChI=1/C21H25NO4/c1-21(2,15-20(24)25)14-19(23)22-17-8-10-18(11-9-17)26-13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3656 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -4.71906	SlogP: 2.80287	Reactive groups: 0

Topological Properties
Globularity: 0.0333788	Sterimol/B1: 2.41012	Sterimol/B2: 2.90984	Sterimol/B3: 4.90393
Sterimol/B4: 6.6072	Sterimol/L: 21.1828

Surface and Volume Properties
Accessible surface: 665.895	Positive charged surface: 397.173	Negative charged surface: 268.721	Volume: 358
Hydrophobic surface: 517.236	Hydrophilic surface: 148.659

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

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Parent related molecule:

MMs03154485
PUBCHEM-ZINC04679606