MMsINC Database Search


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MMsINC code: MMs02543204

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(CC(OCC)=O)c1cc2CCCc2cc1

InChI:

InChI=1/C13H16O3/c1-2-15-13(14)9-16-12-7-6-10-4-3-5-11(10)8-12/h6-8H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2014 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -3.53166	SlogP: 2.11714	Reactive groups: 1

Topological Properties
Globularity: 0.0173414	Sterimol/B1: 2.65229	Sterimol/B2: 2.84541	Sterimol/B3: 3.74346
Sterimol/B4: 4.0963	Sterimol/L: 16.8074

Surface and Volume Properties
Accessible surface: 480.12	Positive charged surface: 332.541	Negative charged surface: 147.579	Volume: 222.375
Hydrophobic surface: 403.659	Hydrophilic surface: 76.461

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.