MMsINC Database Search


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MMsINC code: MMs03246426

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

OC1CCC(CC1C(O)=O)C(C)(C)C

InChI:

InChI=1/C11H20O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.053 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -2.47057	SlogP: 1.8943	Reactive groups: 0

Topological Properties
Globularity: 0.199583	Sterimol/B1: 1.969	Sterimol/B2: 3.83736	Sterimol/B3: 4.63621
Sterimol/B4: 4.69601	Sterimol/L: 11.5793

Surface and Volume Properties
Accessible surface: 398.059	Positive charged surface: 278.719	Negative charged surface: 119.34	Volume: 205.5
Hydrophobic surface: 219.129	Hydrophilic surface: 178.93

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

MMs03246427
PUBCHEM-ZINC05354201