MMsINC Database Search


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MMsINC code: MMs02756052

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccccc1C1(C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C16H22O/c1-15(2)11-8-9-12(10-11)16(15,3)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.807 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.6163	SlogP: 4.106	Reactive groups: 0

Topological Properties
Globularity: 0.365948	Sterimol/B1: 2.45126	Sterimol/B2: 3.13891	Sterimol/B3: 5.71873
Sterimol/B4: 5.90369	Sterimol/L: 10.9113

Surface and Volume Properties
Accessible surface: 412.027	Positive charged surface: 276.285	Negative charged surface: 135.742	Volume: 243.25
Hydrophobic surface: 347.852	Hydrophilic surface: 64.175

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.