MMsINC Database Search


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MMsINC code: MMs02890697

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CCCC

InChI:

InChI=1/C12H16O3/c1-2-3-9-15-12(14)11(13)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2014 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.60827	SlogP: 2.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0961399	Sterimol/B1: 3.25277	Sterimol/B2: 3.64204	Sterimol/B3: 3.70087
Sterimol/B4: 5.59009	Sterimol/L: 13.3217

Surface and Volume Properties
Accessible surface: 451.879	Positive charged surface: 291.742	Negative charged surface: 160.137	Volume: 214.625
Hydrophobic surface: 356.261	Hydrophilic surface: 95.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.