MMsINC Database Search


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MMsINC code: MMs02179709

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

OC1(CC(CCC1C)C(C)=C)C

InChI:

InChI=1/C11H20O/c1-8(2)10-6-5-9(3)11(4,12)7-10/h9-10,12H,1,5-7H2,2-4H3/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8106 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.39636	SlogP: 2.7497	Reactive groups: 0

Topological Properties
Globularity: 0.325209	Sterimol/B1: 2.52212	Sterimol/B2: 2.55574	Sterimol/B3: 4.72626
Sterimol/B4: 5.38666	Sterimol/L: 10.6983

Surface and Volume Properties
Accessible surface: 381.789	Positive charged surface: 263.843	Negative charged surface: 117.945	Volume: 193.875
Hydrophobic surface: 278.641	Hydrophilic surface: 103.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.