MMsINC Database Search


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MMsINC code: MMs00521874

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1C2=C(C(CC1=O)c1ccccc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C18H12O4/c19-15-10-13(11-6-2-1-3-7-11)16-17(22-15)12-8-4-5-9-14(12)21-18(16)20/h1-9,13H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6179 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.30921	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.096086	Sterimol/B1: 3.04005	Sterimol/B2: 3.35949	Sterimol/B3: 4.23331
Sterimol/B4: 7.31934	Sterimol/L: 13.9075

Surface and Volume Properties
Accessible surface: 477.062	Positive charged surface: 260.037	Negative charged surface: 217.025	Volume: 263.5
Hydrophobic surface: 380.615	Hydrophilic surface: 96.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.