MMsINC Database Search


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MMsINC code: MMs02823954

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

o1cccc1C(OCCC(C)C)=O

InChI:

InChI=1/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3798 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -3.0776	SlogP: 2.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0377916	Sterimol/B1: 2.46862	Sterimol/B2: 2.483	Sterimol/B3: 3.56561
Sterimol/B4: 4.76754	Sterimol/L: 14.484

Surface and Volume Properties
Accessible surface: 419.52	Positive charged surface: 254.472	Negative charged surface: 165.048	Volume: 187.5
Hydrophobic surface: 321.593	Hydrophilic surface: 97.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.