MMsINC Database Search


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MMsINC code: MMs02439966

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O=C1C2C(CCCC2)C(=O)C1C

InChI:

InChI=1/C10H14O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h6-8H,2-5H2,1H3/t6-,7-,8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5882 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.58155	SlogP: 1.5807	Reactive groups: 0

Topological Properties
Globularity: 0.283793	Sterimol/B1: 2.24841	Sterimol/B2: 3.97709	Sterimol/B3: 3.99
Sterimol/B4: 4.29392	Sterimol/L: 9.76653

Surface and Volume Properties
Accessible surface: 346.932	Positive charged surface: 235.722	Negative charged surface: 111.209	Volume: 168.375
Hydrophobic surface: 254.103	Hydrophilic surface: 92.829

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

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

MMs02439968
NCID-ZINC05103591