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MMsINC code: MMs03417846

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

OC1CCCC1C(CC=C)C(O)=O

InChI:

InChI=1/C10H16O3/c1-2-4-8(10(12)13)7-5-3-6-9(7)11/h2,7-9,11H,1,3-6H2,(H,12,13)/t7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9598 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -0.97585	SlogP: 1.4243	Reactive groups: 0

Topological Properties
Globularity: 0.112023	Sterimol/B1: 2.49431	Sterimol/B2: 3.10448	Sterimol/B3: 3.63242
Sterimol/B4: 5.92854	Sterimol/L: 11.4402

Surface and Volume Properties
Accessible surface: 390.225	Positive charged surface: 271.216	Negative charged surface: 119.009	Volume: 186.875
Hydrophobic surface: 231.936	Hydrophilic surface: 158.289

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

MMs03417847
PUBCHEM-ZINC05852882