MMsINC Database Search


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MMsINC code: MMs02406616

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)=80.8242 kcal/mol

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

Topological Properties
Globularity: 0.120105	Sterimol/B1: 2.43957	Sterimol/B2: 3.83368	Sterimol/B3: 3.87908
Sterimol/B4: 6.57506	Sterimol/L: 12.573

Surface and Volume Properties
Accessible surface: 476.215	Positive charged surface: 262.727	Negative charged surface: 213.487	Volume: 247.625
Hydrophobic surface: 282.871	Hydrophilic surface: 193.344

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

MMs02406617
NCID-ZINC04792283