MMsINC Database Search


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MMsINC code: MMs01974073

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)COc2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H14O5/c1-11-6-8-12(9-7-11)22-10-14(19)16-17(20)13-4-2-3-5-15(13)23-18(16)21/h2-9,20H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.093 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.10466	SlogP: 2.83122	Reactive groups: 1

Topological Properties
Globularity: 0.00527158	Sterimol/B1: 2.50699	Sterimol/B2: 2.51331	Sterimol/B3: 3.4338
Sterimol/B4: 5.23631	Sterimol/L: 18.2529

Surface and Volume Properties
Accessible surface: 543.34	Positive charged surface: 301.214	Negative charged surface: 242.126	Volume: 281.625
Hydrophobic surface: 426.787	Hydrophilic surface: 116.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.