MMsINC Database Search


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MMsINC code: MMs02225384

Type: Neutral
Formula: C₉H₁₆O₃

SMILES:

OCCCCCC\C=C\C(O)=O

InChI:

InChI=1/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h5,7,10H,1-4,6,8H2,(H,11,12)/b7-5+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.40055 kcal/mol

Physical Properties
Molecular Weight: 172.224 g/mol	logS: -1.51901	SlogP: 1.57	Reactive groups: 0

Topological Properties
Globularity: 0.0431518	Sterimol/B1: 2.3258	Sterimol/B2: 2.64063	Sterimol/B3: 2.98161
Sterimol/B4: 3.67813	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 422.196	Positive charged surface: 301.018	Negative charged surface: 121.178	Volume: 181.125
Hydrophobic surface: 253.46	Hydrophilic surface: 168.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02225385
NCID-ZINC01563609