MMsINC Database Search


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MMsINC code: MMs00364883

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

OC(=O)c1ccccc1C(=O)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C18H18O3/c1-10-9-11(2)13(4)16(12(10)3)17(19)14-7-5-6-8-15(14)18(20)21/h5-9H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.56 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.32277	SlogP: 3.84948	Reactive groups: 0

Topological Properties
Globularity: 0.212365	Sterimol/B1: 2.03248	Sterimol/B2: 3.987	Sterimol/B3: 5.38088
Sterimol/B4: 7.70854	Sterimol/L: 13.4787

Surface and Volume Properties
Accessible surface: 486.773	Positive charged surface: 288.222	Negative charged surface: 198.551	Volume: 277.5
Hydrophobic surface: 396.539	Hydrophilic surface: 90.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00364884
ASINEX-ZINC04719027