MMsINC Database Search


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MMsINC code: MMs00866755

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

O=C(CC12CCC(CC1)(CC2)C)c1ccccc1

InChI:

InChI=1/C17H22O/c1-16-7-10-17(11-8-16,12-9-16)13-15(18)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2208 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -5.8166	SlogP: 4.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0804373	Sterimol/B1: 3.24415	Sterimol/B2: 3.62387	Sterimol/B3: 3.62507
Sterimol/B4: 4.41097	Sterimol/L: 15.0301

Surface and Volume Properties
Accessible surface: 469.07	Positive charged surface: 319.771	Negative charged surface: 149.299	Volume: 263.125
Hydrophobic surface: 435.119	Hydrophilic surface: 33.951

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.