MMsINC Database Search


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MMsINC code: MMs03364835

Type: Neutral
Formula: C₁₄H₂₄O

SMILES:

OC1(C2C(C=CCC2)C(CCC1)(C)C)C

InChI:

InChI=1/C14H24O/c1-13(2)9-6-10-14(3,15)12-8-5-4-7-11(12)13/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.584 kcal/mol

Physical Properties
Molecular Weight: 208.345 g/mol	logS: -3.21308	SlogP: 3.5299	Reactive groups: 0

Topological Properties
Globularity: 0.28459	Sterimol/B1: 2.18937	Sterimol/B2: 3.90853	Sterimol/B3: 4.9509
Sterimol/B4: 5.92952	Sterimol/L: 9.83145

Surface and Volume Properties
Accessible surface: 400.825	Positive charged surface: 297.325	Negative charged surface: 103.499	Volume: 229.875
Hydrophobic surface: 306.65	Hydrophilic surface: 94.175

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.