MMsINC Database Search


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MMsINC code: MMs00449275

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(CC(O)CO)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H14O3/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9835 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.90806	SlogP: 1.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0288338	Sterimol/B1: 2.49446	Sterimol/B2: 3.2781	Sterimol/B3: 3.35176
Sterimol/B4: 6.49483	Sterimol/L: 14.3414

Surface and Volume Properties
Accessible surface: 451.704	Positive charged surface: 276.828	Negative charged surface: 163.804	Volume: 216.125
Hydrophobic surface: 352.167	Hydrophilic surface: 99.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.