MMsINC Database Search


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MMsINC code: MMs02346157

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC(=O)c1ccccc1-c1ccccc1\C=C\C(O)=O

InChI:

InChI=1/C16H12O4/c17-15(18)10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)16(19)20/h1-10H,(H,17,18)(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8835 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.25588	SlogP: 3.1496	Reactive groups: 0

Topological Properties
Globularity: 0.257583	Sterimol/B1: 3.06612	Sterimol/B2: 3.88025	Sterimol/B3: 4.65195
Sterimol/B4: 8.33609	Sterimol/L: 11.7056

Surface and Volume Properties
Accessible surface: 476.44	Positive charged surface: 252.358	Negative charged surface: 222.697	Volume: 248.375
Hydrophobic surface: 309.008	Hydrophilic surface: 167.432

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02346158
NCID-ZINC01721298