MMsINC Database Search


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MMsINC code: MMs01824547

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C(CC)c1ccc(cc1)C1CC1c1ccccc1

InChI:

InChI=1/C18H18O/c1-2-18(19)15-10-8-14(9-11-15)17-12-16(17)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3713 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -4.8034	SlogP: 4.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0542339	Sterimol/B1: 2.78704	Sterimol/B2: 3.57555	Sterimol/B3: 3.93874
Sterimol/B4: 4.29961	Sterimol/L: 17.4237

Surface and Volume Properties
Accessible surface: 519.129	Positive charged surface: 295.861	Negative charged surface: 223.268	Volume: 269.375
Hydrophobic surface: 445.826	Hydrophilic surface: 73.303

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.