MMsINC Database Search


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MMsINC code: MMs02313495

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC(=O)C(C(O)=O)=C\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H12O4/c17-15(18)14(16(19)20)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-10H,(H,17,18)(H,19,20)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8981 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.87613	SlogP: 2.9486	Reactive groups: 0

Topological Properties
Globularity: 0.00196966	Sterimol/B1: 2.14422	Sterimol/B2: 2.34407	Sterimol/B3: 3.42594
Sterimol/B4: 6.28471	Sterimol/L: 15.7145

Surface and Volume Properties
Accessible surface: 494.471	Positive charged surface: 249.041	Negative charged surface: 233.004	Volume: 247.25
Hydrophobic surface: 324.245	Hydrophilic surface: 170.226

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

MMs02313496
NCID-ZINC01678815