MMsINC Database Search


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MMsINC code: MMs02361218

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C(C)c1cc2c(cc1CC)CCCC2(C)C

InChI:

InChI=1/C16H22O/c1-5-12-9-13-7-6-8-16(3,4)15(13)10-14(12)11(2)17/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1323 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.59297	SlogP: 4.06544	Reactive groups: 0

Topological Properties
Globularity: 0.118845	Sterimol/B1: 2.74377	Sterimol/B2: 3.22404	Sterimol/B3: 4.2094
Sterimol/B4: 6.39293	Sterimol/L: 12.1009

Surface and Volume Properties
Accessible surface: 457.62	Positive charged surface: 310.304	Negative charged surface: 147.316	Volume: 253.125
Hydrophobic surface: 377.65	Hydrophilic surface: 79.97

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

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.