MMsINC Database Search


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MMsINC code: MMs02320942

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(Cc1ccccc1)CCOC(=O)C(O)C

InChI:

InChI=1/C12H16O4/c1-10(13)12(14)16-8-7-15-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0111 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.03392	SlogP: 1.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0901534	Sterimol/B1: 2.39693	Sterimol/B2: 3.47693	Sterimol/B3: 3.58152
Sterimol/B4: 6.88478	Sterimol/L: 13.7445

Surface and Volume Properties
Accessible surface: 487.509	Positive charged surface: 324.885	Negative charged surface: 162.623	Volume: 225.125
Hydrophobic surface: 373.714	Hydrophilic surface: 113.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.