MMsINC Database Search


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MMsINC code: MMs00118787

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccc(OC)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C18H14O5/c1-11-9-17(19)23-16-10-14(7-8-15(11)16)22-18(20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.249 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.26584	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0396387	Sterimol/B1: 2.64793	Sterimol/B2: 3.32304	Sterimol/B3: 3.60402
Sterimol/B4: 6.21511	Sterimol/L: 18.4341

Surface and Volume Properties
Accessible surface: 552.702	Positive charged surface: 323.842	Negative charged surface: 228.86	Volume: 285.75
Hydrophobic surface: 444.153	Hydrophilic surface: 108.549

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.