MMsINC Database Search


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MMsINC code: MMs02628833

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC1C2CCC(C1)C2C(=O)C(C)(C)C

InChI:

InChI=1/C12H20O2/c1-12(2,3)11(14)10-7-4-5-8(10)9(13)6-7/h7-10,13H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9192 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -1.4576	SlogP: 2.0086	Reactive groups: 0

Topological Properties
Globularity: 0.237681	Sterimol/B1: 2.9736	Sterimol/B2: 3.21074	Sterimol/B3: 4.02114
Sterimol/B4: 4.71086	Sterimol/L: 10.9378

Surface and Volume Properties
Accessible surface: 401.733	Positive charged surface: 286.6	Negative charged surface: 115.133	Volume: 208.75
Hydrophobic surface: 290.193	Hydrophilic surface: 111.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.