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MMsINC code: MMs03089057

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

O=C1CCC(C(O)=O)C(C)(C)C1C

InChI:

InChI=1/C10H16O3/c1-6-8(11)5-4-7(9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8713 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -1.22264	SlogP: 1.7124	Reactive groups: 0

Topological Properties
Globularity: 0.311256	Sterimol/B1: 3.04004	Sterimol/B2: 3.09982	Sterimol/B3: 3.54727
Sterimol/B4: 5.8395	Sterimol/L: 10.2681

Surface and Volume Properties
Accessible surface: 355.838	Positive charged surface: 226.398	Negative charged surface: 129.44	Volume: 182
Hydrophobic surface: 196.77	Hydrophilic surface: 159.068

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

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

MMs03089058
PUBCHEM-ZINC04085892