MMsINC Database Search


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MMsINC code: MMs02286870

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1C(OCC1CCO)c1ccccc1

InChI:

InChI=1/C11H14O3/c12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1601 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.67252	SlogP: 1.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0578969	Sterimol/B1: 2.96544	Sterimol/B2: 3.04071	Sterimol/B3: 3.28302
Sterimol/B4: 4.88591	Sterimol/L: 13.2261

Surface and Volume Properties
Accessible surface: 417.964	Positive charged surface: 285.832	Negative charged surface: 132.132	Volume: 193.25
Hydrophobic surface: 348.418	Hydrophilic surface: 69.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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.