MMsINC Database Search


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MMsINC code: MMs02568328

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(ccc(OCCC)c2)C(=CC1=O)C

InChI:

InChI=1/C13H14O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h4-5,7-8H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0047 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.68076	SlogP: 2.7977	Reactive groups: 0

Topological Properties
Globularity: 0.016253	Sterimol/B1: 2.37572	Sterimol/B2: 2.51373	Sterimol/B3: 3.4308
Sterimol/B4: 5.06363	Sterimol/L: 14.7436

Surface and Volume Properties
Accessible surface: 449.774	Positive charged surface: 276.033	Negative charged surface: 173.742	Volume: 213.625
Hydrophobic surface: 353.306	Hydrophilic surface: 96.468

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.