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MMsINC code: MMs02824283

Type: Ionized
Formula: C₂₁H₂₀NO₄-

SMILES:

O(C)c1cc2c(n(CC(=O)c3ccc(cc3)C)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C21H21NO4/c1-13-4-6-15(7-5-13)20(23)12-22-14(2)17(11-21(24)25)18-10-16(26-3)8-9-19(18)22/h4-10H,11-12H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5545 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -4.79705	SlogP: 2.70841	Reactive groups: 0

Topological Properties
Globularity: 0.0561363	Sterimol/B1: 3.33371	Sterimol/B2: 4.17628	Sterimol/B3: 5.268
Sterimol/B4: 6.8357	Sterimol/L: 16.6492

Surface and Volume Properties
Accessible surface: 615.87	Positive charged surface: 361.061	Negative charged surface: 250.775	Volume: 343.75
Hydrophobic surface: 499.835	Hydrophilic surface: 116.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02824282
PUBCHEM-ZINC01846761