MMsINC Database Search


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MMsINC code: MMs03444934

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC(CC)C1CC2C(C=C1C)C2(C)C

InChI:

InChI=1/C13H22O/c1-5-12(14)9-7-11-10(6-8(9)2)13(11,3)4/h6,9-12,14H,5,7H2,1-4H3/t9-,10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5973 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.0145	SlogP: 2.9957	Reactive groups: 0

Topological Properties
Globularity: 0.151056	Sterimol/B1: 2.56967	Sterimol/B2: 3.42093	Sterimol/B3: 3.59354
Sterimol/B4: 5.86633	Sterimol/L: 12.5812

Surface and Volume Properties
Accessible surface: 423.486	Positive charged surface: 306.886	Negative charged surface: 116.6	Volume: 224
Hydrophobic surface: 374.396	Hydrophilic surface: 49.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.