MMsINC Database Search


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MMsINC code: MMs00457537

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

OCC1(CC=C(CC1C)CCC=C(C)C)CO

InChI:

InChI=1/C15H26O2/c1-12(2)5-4-6-14-7-8-15(10-16,11-17)13(3)9-14/h5,7,13,16-17H,4,6,8-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3592 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -2.76955	SlogP: 3.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0967325	Sterimol/B1: 2.34245	Sterimol/B2: 2.56968	Sterimol/B3: 5.07036
Sterimol/B4: 5.85038	Sterimol/L: 15.0086

Surface and Volume Properties
Accessible surface: 502.667	Positive charged surface: 382.271	Negative charged surface: 120.396	Volume: 265.875
Hydrophobic surface: 378.02	Hydrophilic surface: 124.647

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

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.