MMsINC Database Search


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MMsINC code: MMs02338132

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O=C(C(=O)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H18O2/c1-11-5-12(2)8-15(7-11)17(19)18(20)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9174 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.68472	SlogP: 3.98588	Reactive groups: 1

Topological Properties
Globularity: 0.105658	Sterimol/B1: 2.19808	Sterimol/B2: 2.55595	Sterimol/B3: 5.54896
Sterimol/B4: 7.59896	Sterimol/L: 14.9755

Surface and Volume Properties
Accessible surface: 532.727	Positive charged surface: 301.026	Negative charged surface: 231.701	Volume: 280
Hydrophobic surface: 470.608	Hydrophilic surface: 62.119

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.