MMsINC Database Search


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MMsINC code: MMs03290180

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O=C1C2CCCC1C(=O)CC2C

InChI:

InChI=1/C10H14O2/c1-6-5-9(11)8-4-2-3-7(6)10(8)12/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5322 kcal/mol

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

Topological Properties
Globularity: 0.417726	Sterimol/B1: 3.74043	Sterimol/B2: 3.76505	Sterimol/B3: 4.17893
Sterimol/B4: 4.72721	Sterimol/L: 9.07649

Surface and Volume Properties
Accessible surface: 336.435	Positive charged surface: 220.42	Negative charged surface: 116.015	Volume: 164.5
Hydrophobic surface: 242.356	Hydrophilic surface: 94.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03290182
PUBCHEM-ZINC05503454