MMsINC Database Search


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MMsINC code: MMs02554174

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H14O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,17,18)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3337 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -3.93883	SlogP: 2.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0487198	Sterimol/B1: 3.44871	Sterimol/B2: 3.59597	Sterimol/B3: 3.62116
Sterimol/B4: 6.16105	Sterimol/L: 17.044

Surface and Volume Properties
Accessible surface: 513.559	Positive charged surface: 255.026	Negative charged surface: 258.533	Volume: 251
Hydrophobic surface: 394.295	Hydrophilic surface: 119.264

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:

MMs02554173
OTAVA-ZINC00116682