MMsINC Database Search


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MMsINC code: MMs00020173

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC(=O)c1ccc(cc1)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9465 kcal/mol

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

Topological Properties
Globularity: 2.10743e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10331	Sterimol/B3: 2.46692
Sterimol/B4: 5.57447	Sterimol/L: 17.8247

Surface and Volume Properties
Accessible surface: 496.072	Positive charged surface: 250.985	Negative charged surface: 245.088	Volume: 251.625
Hydrophobic surface: 308.21	Hydrophilic surface: 187.862

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

MMs00020174
ALFAAESAR-ZINC00156520