MMsINC Database Search


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MMsINC code: MMs02283515

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C(C)c1cc2c(cc1C)C(C)C(C)C2(C)C

InChI:

InChI=1/C16H22O/c1-9-7-14-10(2)11(3)16(5,6)15(14)8-13(9)12(4)17/h7-8,10-11H,1-6H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4522 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.59297	SlogP: 4.22842	Reactive groups: 0

Topological Properties
Globularity: 0.192636	Sterimol/B1: 2.38804	Sterimol/B2: 3.51759	Sterimol/B3: 4.10522
Sterimol/B4: 6.65029	Sterimol/L: 11.2462

Surface and Volume Properties
Accessible surface: 456.556	Positive charged surface: 302.037	Negative charged surface: 154.519	Volume: 254.75
Hydrophobic surface: 358.612	Hydrophilic surface: 97.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.