MMsINC Database Search


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MMsINC code: MMs02361582

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC(=O)C1CCC2(CC1)CCCCC2

InChI:

InChI=1/C12H20O2/c13-11(14)10-4-8-12(9-5-10)6-2-1-3-7-12/h10H,1-9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5742 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -3.91496	SlogP: 3.2117	Reactive groups: 0

Topological Properties
Globularity: 0.193115	Sterimol/B1: 2.90781	Sterimol/B2: 3.10869	Sterimol/B3: 3.93814
Sterimol/B4: 4.4534	Sterimol/L: 12.1734

Surface and Volume Properties
Accessible surface: 388.612	Positive charged surface: 287.506	Negative charged surface: 101.106	Volume: 205.75
Hydrophobic surface: 298.742	Hydrophilic surface: 89.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02361583
NCID-ZINC01748918