MMsINC Database Search


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MMsINC code: MMs00599786

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(ccc(OCC)c2)C(=O)C(Oc2ccccc2)=C1C

InChI:

InChI=1/C18H16O4/c1-3-20-14-9-10-15-16(11-14)21-12(2)18(17(15)19)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8783 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.98428	SlogP: 3.9709	Reactive groups: 1

Topological Properties
Globularity: 0.061364	Sterimol/B1: 3.31413	Sterimol/B2: 3.38768	Sterimol/B3: 4.36028
Sterimol/B4: 5.35892	Sterimol/L: 17.627

Surface and Volume Properties
Accessible surface: 548.977	Positive charged surface: 322.953	Negative charged surface: 226.024	Volume: 282.375
Hydrophobic surface: 484.707	Hydrophilic surface: 64.27

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.