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MMsINC code: MMs03504617

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

OC(C)(C)C1CCC(=CC1)C(O)=O

InChI:

InChI=1/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6148 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -0.74445	SlogP: 1.5684	Reactive groups: 0

Topological Properties
Globularity: 0.126739	Sterimol/B1: 2.5476	Sterimol/B2: 2.72321	Sterimol/B3: 4.009
Sterimol/B4: 4.66456	Sterimol/L: 12.0954

Surface and Volume Properties
Accessible surface: 377.91	Positive charged surface: 253.358	Negative charged surface: 124.553	Volume: 184
Hydrophobic surface: 198.259	Hydrophilic surface: 179.651

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

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Ions/Tautomers related molecules

MMs03504618
PUBCHEM-ZINC06031949