MMsINC Database Search


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MMsINC code: MMs02218612

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC(=O)CC1C2C(CCC1)CCCC2

InChI:

InChI=1/C12H20O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h9-11H,1-8H2,(H,13,14)/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4764 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -4.22841	SlogP: 3.0676	Reactive groups: 0

Topological Properties
Globularity: 0.261804	Sterimol/B1: 2.48741	Sterimol/B2: 3.27977	Sterimol/B3: 4.34787
Sterimol/B4: 6.36426	Sterimol/L: 10.8997

Surface and Volume Properties
Accessible surface: 387.655	Positive charged surface: 288.299	Negative charged surface: 99.3567	Volume: 203.25
Hydrophobic surface: 296.818	Hydrophilic surface: 90.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02218613
NCID-ZINC01444896