MMsINC Database Search


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MMsINC code: MMs03350884

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C23H18O4/c1-2-15-7-9-17(10-8-15)23(25)26-14-18-13-21(24)27-20-12-11-16-5-3-4-6-19(16)22(18)20/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.765 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -7.82368	SlogP: 4.56157	Reactive groups: 0

Topological Properties
Globularity: 0.0198234	Sterimol/B1: 2.08966	Sterimol/B2: 3.84514	Sterimol/B3: 5.37283
Sterimol/B4: 5.74341	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 620.065	Positive charged surface: 327.747	Negative charged surface: 284.336	Volume: 343.75
Hydrophobic surface: 491.004	Hydrophilic surface: 129.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.