MMsINC Database Search


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MMsINC code: MMs02233618

Type: Neutral
Formula: C₈H₁₆O₄

SMILES:

OC1CC(CO)C(O)CC1CO

InChI:

InChI=1/C8H16O4/c9-3-5-1-7(11)6(4-10)2-8(5)12/h5-12H,1-4H2/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9176 kcal/mol

Physical Properties
Molecular Weight: 176.212 g/mol	logS: 0.51458	SlogP: -1.281	Reactive groups: 0

Topological Properties
Globularity: 0.28121	Sterimol/B1: 3.13117	Sterimol/B2: 3.48033	Sterimol/B3: 3.68454
Sterimol/B4: 5.76644	Sterimol/L: 10.3158

Surface and Volume Properties
Accessible surface: 357.894	Positive charged surface: 288.166	Negative charged surface: 69.7279	Volume: 166
Hydrophobic surface: 176.004	Hydrophilic surface: 181.89

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.