MMsINC Database Search


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MMsINC code: MMs02678072

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)C1Cc2ccc(CCc3ccc1cc3)cc2)C

InChI:

InChI=1/C18H18O2/c1-20-18(19)17-12-15-6-4-13(5-7-15)2-3-14-8-10-16(17)11-9-14/h4-11,17H,2-3,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.668 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.37781	SlogP: 3.28441	Reactive groups: 0

Topological Properties
Globularity: 0.195998	Sterimol/B1: 2.67611	Sterimol/B2: 3.80224	Sterimol/B3: 4.22688
Sterimol/B4: 5.93055	Sterimol/L: 13.0806

Surface and Volume Properties
Accessible surface: 447.202	Positive charged surface: 313.21	Negative charged surface: 133.992	Volume: 262.25
Hydrophobic surface: 415.099	Hydrophilic surface: 32.103

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

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.