MMsINC Database Search


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MMsINC code: MMs02103254

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(CC(OCC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H14O3/c1-2-16-14(15)10-17-13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1159 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.04852	SlogP: 2.7817	Reactive groups: 1

Topological Properties
Globularity: 0.0101625	Sterimol/B1: 2.37697	Sterimol/B2: 2.38095	Sterimol/B3: 4.95302
Sterimol/B4: 5.01611	Sterimol/L: 15.6437

Surface and Volume Properties
Accessible surface: 473.292	Positive charged surface: 283.817	Negative charged surface: 178.404	Volume: 227.5
Hydrophobic surface: 404.37	Hydrophilic surface: 68.922

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.