MMsINC Database Search


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MMsINC code: MMs02901548

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C1CC(C23C(=C1)C(C(C2)CC3)(C)C)(C)C

InChI:

InChI=1/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3/t10-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2279 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.10369	SlogP: 3.7381	Reactive groups: 1

Topological Properties
Globularity: 0.356006	Sterimol/B1: 2.29175	Sterimol/B2: 4.28236	Sterimol/B3: 4.99485
Sterimol/B4: 5.23845	Sterimol/L: 10.5103

Surface and Volume Properties
Accessible surface: 405.316	Positive charged surface: 263.944	Negative charged surface: 141.372	Volume: 235.25
Hydrophobic surface: 297.487	Hydrophilic surface: 107.829

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.