MMsINC Database Search


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MMsINC code: MMs00552202

Type: Ionized
Formula: C₂₁H₁₉O₄-

SMILES:

O(C(=O)C1C(C(=O)[O-])C(C=CC1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23)/p-1/t16-,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5964 kcal/mol

Physical Properties
Molecular Weight: 335.379 g/mol	logS: -3.83048	SlogP: 2.2791	Reactive groups: 0

Topological Properties
Globularity: 0.120201	Sterimol/B1: 2.16958	Sterimol/B2: 4.17828	Sterimol/B3: 4.7456
Sterimol/B4: 7.29287	Sterimol/L: 16.4337

Surface and Volume Properties
Accessible surface: 567.33	Positive charged surface: 336.95	Negative charged surface: 230.38	Volume: 329.875
Hydrophobic surface: 472.097	Hydrophilic surface: 95.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00552201
CHEMBLOCK-ZINC04462284