MMsINC Database Search


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MMsINC code: MMs03400664

Type: Neutral
Formula: C₁₃H₂₀O₄

SMILES:

O(CC(O)CO)c1ccccc1OCCCC

InChI:

InChI=1/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8521 kcal/mol

Physical Properties
Molecular Weight: 240.299 g/mol	logS: -2.12476	SlogP: 1.5975	Reactive groups: 0

Topological Properties
Globularity: 0.0311344	Sterimol/B1: 2.53849	Sterimol/B2: 2.57304	Sterimol/B3: 3.27524
Sterimol/B4: 8.29085	Sterimol/L: 15.756

Surface and Volume Properties
Accessible surface: 517.589	Positive charged surface: 370.99	Negative charged surface: 146.599	Volume: 246.375
Hydrophobic surface: 387.071	Hydrophilic surface: 130.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.