MMsINC Database Search


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MMsINC code: MMs01727876

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

Oc1ccc(cc1C(C)c1ccccc1)C(CC)C

InChI:

InChI=1/C18H22O/c1-4-13(2)16-10-11-18(19)17(12-16)14(3)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4167 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -5.36066	SlogP: 5.0575	Reactive groups: 0

Topological Properties
Globularity: 0.168474	Sterimol/B1: 3.02373	Sterimol/B2: 3.28362	Sterimol/B3: 4.44192
Sterimol/B4: 7.27258	Sterimol/L: 13.1523

Surface and Volume Properties
Accessible surface: 511.219	Positive charged surface: 327.827	Negative charged surface: 183.392	Volume: 281.625
Hydrophobic surface: 413.166	Hydrophilic surface: 98.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.