MMsINC Database Search


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MMsINC code: MMs02353969

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

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

InChI:

InChI=1/C11H14O4/c1-8(12)10(13)11(14)15-7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0117 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.68874	SlogP: 0.7379	Reactive groups: 0

Topological Properties
Globularity: 0.100857	Sterimol/B1: 2.51853	Sterimol/B2: 2.61788	Sterimol/B3: 4.09757
Sterimol/B4: 5.08375	Sterimol/L: 13.3807

Surface and Volume Properties
Accessible surface: 436.958	Positive charged surface: 265.011	Negative charged surface: 171.947	Volume: 202.375
Hydrophobic surface: 302.163	Hydrophilic surface: 134.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.