MMsINC Database Search


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MMsINC code: MMs00290813

Type: Neutral
Formula: C₁₀H₁₆O₃

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)/t6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2102 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -0.91296	SlogP: 1.2582	Reactive groups: 0

Topological Properties
Globularity: 0.402155	Sterimol/B1: 2.15109	Sterimol/B2: 2.86943	Sterimol/B3: 4.6151
Sterimol/B4: 5.60812	Sterimol/L: 10.174

Surface and Volume Properties
Accessible surface: 359.465	Positive charged surface: 249.444	Negative charged surface: 110.021	Volume: 180.625
Hydrophobic surface: 213.703	Hydrophilic surface: 145.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00290814
ASINEX-ZINC03865937