MMsINC Database Search


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MMsINC code: MMs02505037

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1C(CO)C(O)CC1c1ccccc1

InChI:

InChI=1/C11H14O3/c12-7-11-9(13)6-10(14-11)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3543 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.44661	SlogP: 0.9653	Reactive groups: 0

Topological Properties
Globularity: 0.15548	Sterimol/B1: 3.30336	Sterimol/B2: 3.65276	Sterimol/B3: 3.86479
Sterimol/B4: 4.51725	Sterimol/L: 12.2739

Surface and Volume Properties
Accessible surface: 410.09	Positive charged surface: 272.603	Negative charged surface: 137.487	Volume: 193.375
Hydrophobic surface: 299.555	Hydrophilic surface: 110.535

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

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.