MMsINC Database Search


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MMsINC code: MMs01788749

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

O=C1c2c(CCC13CCCC=C3C)cccc2

InChI:

InChI=1/C16H18O/c1-12-6-4-5-10-16(12)11-9-13-7-2-3-8-14(13)15(16)17/h2-3,6-8H,4-5,9-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1479 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.91734	SlogP: 3.93207	Reactive groups: 0

Topological Properties
Globularity: 0.243274	Sterimol/B1: 2.30269	Sterimol/B2: 2.38434	Sterimol/B3: 5.19185
Sterimol/B4: 5.88685	Sterimol/L: 12.398

Surface and Volume Properties
Accessible surface: 432.699	Positive charged surface: 275.571	Negative charged surface: 157.128	Volume: 238.875
Hydrophobic surface: 400.721	Hydrophilic surface: 31.978

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.