MMsINC Database Search


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MMsINC code: MMs00010125

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)CCC(=O)c1ccccc1)C

InChI:

InChI=1/C11H12O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9224 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.8618	SlogP: 1.8225	Reactive groups: 1

Topological Properties
Globularity: 0.0145913	Sterimol/B1: 2.37553	Sterimol/B2: 2.37556	Sterimol/B3: 3.72974
Sterimol/B4: 4.28889	Sterimol/L: 14.8298

Surface and Volume Properties
Accessible surface: 421.404	Positive charged surface: 272.482	Negative charged surface: 148.922	Volume: 190.5
Hydrophobic surface: 344.054	Hydrophilic surface: 77.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.