MMsINC Database Search


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MMsINC code: MMs02402052

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1CC(C(O)c2ccccc2)C(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H18O3/c19-17(14-9-5-2-6-10-14)16-12-21-18(20)15(16)11-13-7-3-1-4-8-13/h1-10,15-17,19H,11-12H2/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7006 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.37509	SlogP: 2.84737	Reactive groups: 0

Topological Properties
Globularity: 0.0609988	Sterimol/B1: 3.47284	Sterimol/B2: 3.55229	Sterimol/B3: 3.70503
Sterimol/B4: 4.64561	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 509.888	Positive charged surface: 284.945	Negative charged surface: 224.944	Volume: 277
Hydrophobic surface: 430.573	Hydrophilic surface: 79.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.