MMsINC Database Search


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MMsINC code: MMs02471141

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1C(OC)(c2c(c(ccc2)C)C1=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H18O3/c1-11-8-9-14(13(3)10-11)18(20-4)15-7-5-6-12(2)16(15)17(19)21-18/h5-10H,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.082 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.27727	SlogP: 3.94126	Reactive groups: 0

Topological Properties
Globularity: 0.219542	Sterimol/B1: 2.5566	Sterimol/B2: 4.52333	Sterimol/B3: 4.81349
Sterimol/B4: 7.48896	Sterimol/L: 13.8579

Surface and Volume Properties
Accessible surface: 499.639	Positive charged surface: 311.231	Negative charged surface: 188.408	Volume: 277.75
Hydrophobic surface: 452.487	Hydrophilic surface: 47.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.