MMsINC Database Search


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MMsINC code: MMs02263334

Type: Neutral
Formula: C₁₁H₁₈O₃

SMILES:

O(C(=O)C(C(O)C)C1CC=CC1)CC

InChI:

InChI=1/C11H18O3/c1-3-14-11(13)10(8(2)12)9-6-4-5-7-9/h4-5,8-10,12H,3,6-7H2,1-2H3/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7583 kcal/mol

Physical Properties
Molecular Weight: 198.262 g/mol	logS: -1.3288	SlogP: 1.5127	Reactive groups: 0

Topological Properties
Globularity: 0.10177	Sterimol/B1: 2.67608	Sterimol/B2: 3.34844	Sterimol/B3: 3.49563
Sterimol/B4: 5.46059	Sterimol/L: 13.2554

Surface and Volume Properties
Accessible surface: 417.453	Positive charged surface: 287.574	Negative charged surface: 129.879	Volume: 206.5
Hydrophobic surface: 281.108	Hydrophilic surface: 136.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.