MMsINC Database Search


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MMsINC code: MMs02584124

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2cc(cc(c2)C)C)=C1C

InChI:

InChI=1/C18H16O4/c1-10-6-11(2)8-14(7-10)22-18-12(3)21-16-9-13(19)4-5-15(16)17(18)20/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.718 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.19258	SlogP: 3.89464	Reactive groups: 1

Topological Properties
Globularity: 0.127334	Sterimol/B1: 2.33117	Sterimol/B2: 2.36283	Sterimol/B3: 5.66751
Sterimol/B4: 7.44687	Sterimol/L: 15.9531

Surface and Volume Properties
Accessible surface: 537.607	Positive charged surface: 314.421	Negative charged surface: 223.187	Volume: 282.375
Hydrophobic surface: 453.778	Hydrophilic surface: 83.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.