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MMsINC code: MMs03157672

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

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

InChI:

InChI=1/C20H23NO4/c1-15(14-20(23)24)13-19(22)21-17-7-9-18(10-8-17)25-12-11-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,21,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0127 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.20384	SlogP: 2.41277	Reactive groups: 0

Topological Properties
Globularity: 0.0304203	Sterimol/B1: 2.44817	Sterimol/B2: 2.89584	Sterimol/B3: 4.97829
Sterimol/B4: 6.51173	Sterimol/L: 21.5401

Surface and Volume Properties
Accessible surface: 652.802	Positive charged surface: 376.328	Negative charged surface: 276.473	Volume: 341
Hydrophobic surface: 500.213	Hydrophilic surface: 152.589

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

MMs03157671
PUBCHEM-ZINC04690995