MMsINC Database Search


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MMsINC code: MMs02235810

Type: Ionized
Formula: C₁₀H₁₇O₃-

SMILES:

OCC(C(=O)[O-])(C)C1CCCCC1

InChI:

InChI=1/C10H18O3/c1-10(7-11,9(12)13)8-5-3-2-4-6-8/h8,11H,2-7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2568 kcal/mol

Physical Properties
Molecular Weight: 185.243 g/mol	logS: -2.40381	SlogP: 0.3152	Reactive groups: 0

Topological Properties
Globularity: 0.203239	Sterimol/B1: 2.45467	Sterimol/B2: 2.56233	Sterimol/B3: 4.86684
Sterimol/B4: 4.9113	Sterimol/L: 10.8898

Surface and Volume Properties
Accessible surface: 370.91	Positive charged surface: 255.697	Negative charged surface: 115.214	Volume: 188.5
Hydrophobic surface: 254.134	Hydrophilic surface: 116.776

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

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:

MMs02235809
NCID-ZINC01577590