MMsINC Database Search


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MMsINC code: MMs01839563

Type: Neutral
Formula: C₂₃H₁₂O₄

SMILES:

O1C=C(C=C2C(=O)c3c(cccc3)C2=O)C(=O)c2c1c1c(cc2)cccc1

InChI:

InChI=1/C23H12O4/c24-20-14(11-19-21(25)16-7-3-4-8-17(16)22(19)26)12-27-23-15-6-2-1-5-13(15)9-10-18(20)23/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.037 kcal/mol

Physical Properties
Molecular Weight: 352.345 g/mol	logS: -7.43767	SlogP: 4.3044	Reactive groups: 1

Topological Properties
Globularity: 0.0271592	Sterimol/B1: 2.96457	Sterimol/B2: 3.02054	Sterimol/B3: 3.16761
Sterimol/B4: 6.73721	Sterimol/L: 17.8554

Surface and Volume Properties
Accessible surface: 574.889	Positive charged surface: 282.432	Negative charged surface: 281.551	Volume: 320.125
Hydrophobic surface: 468.079	Hydrophilic surface: 106.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.