MMsINC Database Search


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MMsINC code: MMs02189243

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OC1CCC(=O)C23C(CCC12C)C(C3)(C)C

InChI:

InChI=1/C14H22O2/c1-12(2)8-14-9(12)6-7-13(14,3)10(15)4-5-11(14)16/h9-10,15H,4-8H2,1-3H3/t9-,10+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.185 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -2.69945	SlogP: 2.5428	Reactive groups: 0

Topological Properties
Globularity: 0.376291	Sterimol/B1: 3.43505	Sterimol/B2: 3.77188	Sterimol/B3: 4.58444
Sterimol/B4: 4.61455	Sterimol/L: 9.92911

Surface and Volume Properties
Accessible surface: 402.299	Positive charged surface: 254.838	Negative charged surface: 115.253	Volume: 228.75
Hydrophobic surface: 289.412	Hydrophilic surface: 112.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.