MMsINC Database Search


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MMsINC code: MMs03545872

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

OC1CCCc2c1cc-1c(CCc3c-1cccc3)c2

InChI:

InChI=1/C18H18O/c19-18-7-3-5-13-10-14-9-8-12-4-1-2-6-15(12)16(14)11-17(13)18/h1-2,4,6,10-11,18-19H,3,5,7-9H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.821 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -5.32894	SlogP: 3.91731	Reactive groups: 0

Topological Properties
Globularity: 0.0353588	Sterimol/B1: 2.99714	Sterimol/B2: 3.01755	Sterimol/B3: 3.46072
Sterimol/B4: 6.09767	Sterimol/L: 14.0722

Surface and Volume Properties
Accessible surface: 475.678	Positive charged surface: 309.288	Negative charged surface: 157.514	Volume: 259.125
Hydrophobic surface: 432.64	Hydrophilic surface: 43.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.