MMsINC Database Search


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MMsINC code: MMs02553381

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O(C)c1c2c(cc(c1)C)C(=O)c1c(C2=O)c(OC)cc(OC)c1

InChI:

InChI=1/C18H16O5/c1-9-5-11-15(13(6-9)22-3)18(20)16-12(17(11)19)7-10(21-2)8-14(16)23-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.626 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.51006	SlogP: 2.79622	Reactive groups: 0

Topological Properties
Globularity: 0.015157	Sterimol/B1: 2.54516	Sterimol/B2: 2.64684	Sterimol/B3: 3.04479
Sterimol/B4: 7.36965	Sterimol/L: 15.6162

Surface and Volume Properties
Accessible surface: 539.279	Positive charged surface: 407.272	Negative charged surface: 132.007	Volume: 288.5
Hydrophobic surface: 460.373	Hydrophilic surface: 78.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.