MMsINC Database Search


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MMsINC code: MMs02413383

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C2C(OC1(C)C)C(OCC2O)OC

InChI:

InChI=1/C9H16O5/c1-9(2)13-6-5(10)4-12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8556 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.84735	SlogP: -0.1299	Reactive groups: 0

Topological Properties
Globularity: 0.199462	Sterimol/B1: 2.12794	Sterimol/B2: 4.13453	Sterimol/B3: 4.19968
Sterimol/B4: 4.91184	Sterimol/L: 10.6684

Surface and Volume Properties
Accessible surface: 393.929	Positive charged surface: 322.48	Negative charged surface: 71.4486	Volume: 187.25
Hydrophobic surface: 290.841	Hydrophilic surface: 103.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.