MMsINC Database Search


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MMsINC code: MMs02231110

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)Cc1ccccc1)CCOCC

InChI:

InChI=1/C12H16O3/c1-2-14-8-9-15-12(13)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.21 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.29793	SlogP: 1.80877	Reactive groups: 1

Topological Properties
Globularity: 0.0487201	Sterimol/B1: 2.21337	Sterimol/B2: 3.18951	Sterimol/B3: 3.46566
Sterimol/B4: 5.22577	Sterimol/L: 15.8636

Surface and Volume Properties
Accessible surface: 478.543	Positive charged surface: 338.538	Negative charged surface: 140.005	Volume: 217.75
Hydrophobic surface: 415.707	Hydrophilic surface: 62.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.