MMsINC Database Search


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MMsINC code: MMs02896431

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)Cc1ccccc1)CC(OCC)=O

InChI:

InChI=1/C12H14O4/c1-2-15-12(14)9-16-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2415 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.56346	SlogP: 1.33537	Reactive groups: 1

Topological Properties
Globularity: 0.0452654	Sterimol/B1: 2.17412	Sterimol/B2: 3.61745	Sterimol/B3: 3.62541
Sterimol/B4: 4.11034	Sterimol/L: 16.9226

Surface and Volume Properties
Accessible surface: 479.069	Positive charged surface: 311.291	Negative charged surface: 167.778	Volume: 217.75
Hydrophobic surface: 378.662	Hydrophilic surface: 100.407

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.