MMsINC Database Search


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MMsINC code: MMs00713620

Type: Ionized
Formula: C₁₀H₁₅O₃-

SMILES:

OC1C(C2CC1(CC2)C(=O)[O-])(C)C

InChI:

InChI=1/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3479 kcal/mol

Physical Properties
Molecular Weight: 183.227 g/mol	logS: -1.17341	SlogP: -0.0765	Reactive groups: 0

Topological Properties
Globularity: 0.395672	Sterimol/B1: 2.38849	Sterimol/B2: 3.39247	Sterimol/B3: 4.4181
Sterimol/B4: 4.7579	Sterimol/L: 9.76959

Surface and Volume Properties
Accessible surface: 346.949	Positive charged surface: 222.944	Negative charged surface: 124.006	Volume: 177.375
Hydrophobic surface: 222.068	Hydrophilic surface: 124.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00713619
CHEMBRIDGE-ZINC02703489