MMsINC Database Search


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MMsINC code: MMs03185463

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

Oc1ccc(cc1)\C=C\C(O)=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H12O4/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,19-20H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0323 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -4.2448	SlogP: 3.2967	Reactive groups: 1

Topological Properties
Globularity: 0.00155981	Sterimol/B1: 2.16792	Sterimol/B2: 2.35774	Sterimol/B3: 3.81534
Sterimol/B4: 5.13602	Sterimol/L: 17.1414

Surface and Volume Properties
Accessible surface: 522.266	Positive charged surface: 269.414	Negative charged surface: 252.851	Volume: 269.125
Hydrophobic surface: 362.716	Hydrophilic surface: 159.55

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: no related molecules available.