MMsINC Database Search


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MMsINC code: MMs02479901

Type: Neutral
Formula: C₉H₁₈O₄

SMILES:

O1C(OCC1C(O)C(O)CC)(C)C

InChI:

InChI=1/C9H18O4/c1-4-6(10)8(11)7-5-12-9(2,3)13-7/h6-8,10-11H,4-5H2,1-3H3/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9716 kcal/mol

Physical Properties
Molecular Weight: 190.239 g/mol	logS: -0.85894	SlogP: 0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.172944	Sterimol/B1: 2.53046	Sterimol/B2: 3.46401	Sterimol/B3: 3.68842
Sterimol/B4: 5.36803	Sterimol/L: 12.3045

Surface and Volume Properties
Accessible surface: 403.312	Positive charged surface: 295.258	Negative charged surface: 108.054	Volume: 193.375
Hydrophobic surface: 265.644	Hydrophilic surface: 137.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.