MMsINC Database Search


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MMsINC code: MMs02387162

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

Oc1ccc(cc1)C1CC(CCC1C)C(C)C

InChI:

InChI=1/C16H24O/c1-11(2)14-5-4-12(3)16(10-14)13-6-8-15(17)9-7-13/h6-9,11-12,14,16-17H,4-5,10H2,1-3H3/t12-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4347 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -6.03179	SlogP: 4.568	Reactive groups: 0

Topological Properties
Globularity: 0.121611	Sterimol/B1: 2.44102	Sterimol/B2: 3.50738	Sterimol/B3: 4.06519
Sterimol/B4: 7.19107	Sterimol/L: 14.2663

Surface and Volume Properties
Accessible surface: 478.027	Positive charged surface: 336.46	Negative charged surface: 141.567	Volume: 258.5
Hydrophobic surface: 368.537	Hydrophilic surface: 109.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.