MMsINC Database Search


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MMsINC code: MMs00504051

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)C1C2C1CCCC2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H18O2/c19-18(17-14-9-3-4-10-15(14)17)20-16-11-5-7-12-6-1-2-8-13(12)16/h1-2,5-8,11,14-15,17H,3-4,9-10H2/t14-,15+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.844 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.87662	SlogP: 4.1814	Reactive groups: 0

Topological Properties
Globularity: 0.121743	Sterimol/B1: 2.45946	Sterimol/B2: 3.90029	Sterimol/B3: 3.91143
Sterimol/B4: 7.3333	Sterimol/L: 12.3368

Surface and Volume Properties
Accessible surface: 463.778	Positive charged surface: 286.564	Negative charged surface: 168.695	Volume: 266.375
Hydrophobic surface: 441.14	Hydrophilic surface: 22.638

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

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.