MMsINC Database Search


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MMsINC code: MMs02249362

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1cc2CCc3cc(ccc3-c2cc1)C(=O)CCC

InChI:

InChI=1/C18H18O2/c1-2-3-18(20)14-6-8-16-12(10-14)4-5-13-11-15(19)7-9-17(13)16/h6-11,19H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8586 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.32437	SlogP: 4.14054	Reactive groups: 0

Topological Properties
Globularity: 0.017436	Sterimol/B1: 2.91426	Sterimol/B2: 3.01313	Sterimol/B3: 3.71161
Sterimol/B4: 5.50627	Sterimol/L: 17.354

Surface and Volume Properties
Accessible surface: 509.892	Positive charged surface: 318.041	Negative charged surface: 183.009	Volume: 271.875
Hydrophobic surface: 404.282	Hydrophilic surface: 105.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.