MMsINC Database Search


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MMsINC code: MMs02813551

Type: Ionized
Formula: C₁₀H₁₇O₃-

SMILES:

OCC(C(C)=C)CCC(C(=O)[O-])C

InChI:

InChI=1/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8454 kcal/mol

Physical Properties
Molecular Weight: 185.243 g/mol	logS: -1.02808	SlogP: 0.3372	Reactive groups: 0

Topological Properties
Globularity: 0.151702	Sterimol/B1: 2.2418	Sterimol/B2: 3.47754	Sterimol/B3: 3.52041
Sterimol/B4: 5.5807	Sterimol/L: 11.7643

Surface and Volume Properties
Accessible surface: 405.595	Positive charged surface: 241.958	Negative charged surface: 163.637	Volume: 196.25
Hydrophobic surface: 235.471	Hydrophilic surface: 170.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02813550
PUBCHEM-ZINC01532260