MMsINC Database Search


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MMsINC code: MMs02273345

Type: Neutral
Formula: C₁₁H₂₂O₃

SMILES:

OC(CCC(C(C)(C)C)CC(O)=O)C

InChI:

InChI=1/C11H22O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4405 kcal/mol

Physical Properties
Molecular Weight: 202.294 g/mol	logS: -2.25916	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.172717	Sterimol/B1: 2.62716	Sterimol/B2: 3.47219	Sterimol/B3: 4.26992
Sterimol/B4: 4.72922	Sterimol/L: 12.8792

Surface and Volume Properties
Accessible surface: 424.3	Positive charged surface: 293.908	Negative charged surface: 130.392	Volume: 212.5
Hydrophobic surface: 236.056	Hydrophilic surface: 188.244

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.