MMsINC Database Search


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MMsINC code: MMs00025600

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC(=O)c1cc(ccc1)\C=C/c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2581 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.19786	SlogP: 3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0759255	Sterimol/B1: 2.097	Sterimol/B2: 2.61887	Sterimol/B3: 4.82114
Sterimol/B4: 5.89907	Sterimol/L: 15.0325

Surface and Volume Properties
Accessible surface: 475.892	Positive charged surface: 265.926	Negative charged surface: 209.965	Volume: 248.375
Hydrophobic surface: 283.154	Hydrophilic surface: 192.738

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

MMs00025601
ALFAAESAR-ZINC05226699