MMsINC Database Search


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MMsINC code: MMs03024921

Type: Ionized
Formula: C₁₇H₁₃O₃-

SMILES:

O=C(CC(C(=O)[O-])=C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H14O3/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,1,11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6326 kcal/mol

Physical Properties
Molecular Weight: 265.288 g/mol	logS: -4.7602	SlogP: 2.2325	Reactive groups: 0

Topological Properties
Globularity: 0.0454433	Sterimol/B1: 2.84341	Sterimol/B2: 3.20231	Sterimol/B3: 3.82939
Sterimol/B4: 4.46939	Sterimol/L: 16.7699

Surface and Volume Properties
Accessible surface: 510.524	Positive charged surface: 254.662	Negative charged surface: 251.517	Volume: 261
Hydrophobic surface: 364.009	Hydrophilic surface: 146.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03024920
PUBCHEM-ZINC03623084