MMsINC Database Search


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MMsINC code: MMs02857689

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

OC(=O)\C=C\CCCCCC(=O)C

InChI:

InChI=1/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.17332 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -1.74041	SlogP: 2.1667	Reactive groups: 1

Topological Properties
Globularity: 0.038382	Sterimol/B1: 2.54922	Sterimol/B2: 3.07034	Sterimol/B3: 3.17211
Sterimol/B4: 3.4387	Sterimol/L: 16.3587

Surface and Volume Properties
Accessible surface: 439.373	Positive charged surface: 287.821	Negative charged surface: 151.552	Volume: 192.875
Hydrophobic surface: 289.369	Hydrophilic surface: 150.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02857692
PUBCHEM-ZINC02025444