MMsINC Database Search


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MMsINC code: MMs02505033

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8546 kcal/mol

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

Topological Properties
Globularity: 0.104392	Sterimol/B1: 2.98561	Sterimol/B2: 3.18549	Sterimol/B3: 3.3252
Sterimol/B4: 4.73749	Sterimol/L: 11.958

Surface and Volume Properties
Accessible surface: 405.226	Positive charged surface: 269.69	Negative charged surface: 135.536	Volume: 190.5
Hydrophobic surface: 301.157	Hydrophilic surface: 104.069

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.