MMsINC Database Search


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MMsINC code: MMs02672246

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C(=O)c1c(cccc1COC)COC)C

InChI:

InChI=1/C12H16O4/c1-14-7-9-5-4-6-10(8-15-2)11(9)12(13)16-3/h4-6H,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6499 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.99901	SlogP: 2.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0407979	Sterimol/B1: 2.93358	Sterimol/B2: 3.12887	Sterimol/B3: 5.01553
Sterimol/B4: 6.04348	Sterimol/L: 14.2842

Surface and Volume Properties
Accessible surface: 469.612	Positive charged surface: 372.732	Negative charged surface: 96.8791	Volume: 224.375
Hydrophobic surface: 428.006	Hydrophilic surface: 41.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.