MMsINC Database Search


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MMsINC code: MMs03214618

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC1CC(CC(C(C)=C)C1(C=C)CO)C(C)=C

InChI:

InChI=1/C15H24O2/c1-6-15(9-16)13(11(4)5)7-12(10(2)3)8-14(15)17/h6,12-14,16-17H,1-2,4,7-9H2,3,5H3/t12-,13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.089 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.91203	SlogP: 2.6904	Reactive groups: 0

Topological Properties
Globularity: 0.267673	Sterimol/B1: 3.55725	Sterimol/B2: 4.51397	Sterimol/B3: 4.89185
Sterimol/B4: 5.50688	Sterimol/L: 11.8231

Surface and Volume Properties
Accessible surface: 457.357	Positive charged surface: 311.201	Negative charged surface: 146.156	Volume: 256.25
Hydrophobic surface: 293.13	Hydrophilic surface: 164.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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.