MMsINC Database Search


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MMsINC code: MMs02857692

Type: Ionized
Formula: C₁₀H₁₅O₃-

SMILES:

O=C(CCCCC\C=C/C(=O)[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)/p-1/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0161 kcal/mol

Physical Properties
Molecular Weight: 183.227 g/mol	logS: -2.00086	SlogP: 0.832	Reactive groups: 1

Topological Properties
Globularity: 0.0551992	Sterimol/B1: 3.31942	Sterimol/B2: 3.43025	Sterimol/B3: 3.43266
Sterimol/B4: 3.80456	Sterimol/L: 14.7452

Surface and Volume Properties
Accessible surface: 432.148	Positive charged surface: 265.707	Negative charged surface: 166.441	Volume: 192.125
Hydrophobic surface: 274.714	Hydrophilic surface: 157.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02857689
PUBCHEM-ZINC02025444