MMsINC Database Search


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MMsINC code: MMs02441157

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C1CCC2(C(=C1)CCC(C)C2C)C

InChI:

InChI=1/C13H20O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h8-10H,4-7H2,1-3H3/t9-,10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6163 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -4.17529	SlogP: 3.348	Reactive groups: 1

Topological Properties
Globularity: 0.325235	Sterimol/B1: 3.04411	Sterimol/B2: 3.54329	Sterimol/B3: 3.9643
Sterimol/B4: 5.06536	Sterimol/L: 11.0791

Surface and Volume Properties
Accessible surface: 382.984	Positive charged surface: 255.57	Negative charged surface: 127.414	Volume: 210
Hydrophobic surface: 284.548	Hydrophilic surface: 98.436

Pharmacophoric Properties
Hydrogen bond donors: 0	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.