MMsINC Database Search


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MMsINC code: MMs03246618

Type: Neutral
Formula: C₁₀H₁₈O

SMILES:

OC1CCC(C=C1)C(C)(C)C

InChI:

InChI=1/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6232 kcal/mol

Physical Properties
Molecular Weight: 154.253 g/mol	logS: -2.70245	SlogP: 2.3596	Reactive groups: 0

Topological Properties
Globularity: 0.24951	Sterimol/B1: 2.373	Sterimol/B2: 3.19904	Sterimol/B3: 3.48942
Sterimol/B4: 5.07209	Sterimol/L: 9.9472

Surface and Volume Properties
Accessible surface: 354.93	Positive charged surface: 257.649	Negative charged surface: 97.2813	Volume: 176.25
Hydrophobic surface: 239.69	Hydrophilic surface: 115.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.