MMsINC Database Search


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MMsINC code: MMs01333360

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

o1c2c(ccc(OC)c2)c(C)c1C(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0013 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.31717	SlogP: 3.98942	Reactive groups: 0

Topological Properties
Globularity: 0.00808782	Sterimol/B1: 1.98188	Sterimol/B2: 2.39846	Sterimol/B3: 2.52126
Sterimol/B4: 8.33094	Sterimol/L: 16.0543

Surface and Volume Properties
Accessible surface: 536.24	Positive charged surface: 360.09	Negative charged surface: 170.749	Volume: 285.375
Hydrophobic surface: 487.427	Hydrophilic surface: 48.813

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.