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MMsINC code: MMs03177028

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O=C1CC2CCC1(C)C2(C(O)=O)C

InChI:

InChI=1/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.636 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -0.80715	SlogP: 1.4664	Reactive groups: 0

Topological Properties
Globularity: 0.779674	Sterimol/B1: 2.01792	Sterimol/B2: 3.46872	Sterimol/B3: 4.28056
Sterimol/B4: 6.12821	Sterimol/L: 9.35797

Surface and Volume Properties
Accessible surface: 345.809	Positive charged surface: 217.506	Negative charged surface: 128.304	Volume: 175.5
Hydrophobic surface: 205.079	Hydrophilic surface: 140.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03177029
PUBCHEM-ZINC04831211