MMsINC Database Search


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MMsINC code: MMs01421877

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c2c(cc1C(OCC1CC1)=O)cccc2

InChI:

InChI=1/C13H12O3/c14-13(15-8-9-5-6-9)12-7-10-3-1-2-4-11(10)16-12/h1-4,7,9H,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2668 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.99357	SlogP: 2.9996	Reactive groups: 0

Topological Properties
Globularity: 0.020647	Sterimol/B1: 2.61762	Sterimol/B2: 3.14386	Sterimol/B3: 4.09341
Sterimol/B4: 4.18069	Sterimol/L: 15.3227

Surface and Volume Properties
Accessible surface: 461.487	Positive charged surface: 270.819	Negative charged surface: 184.824	Volume: 212.25
Hydrophobic surface: 359.392	Hydrophilic surface: 102.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.