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MMsINC code: MMs00442298

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(CCn1c2c(cccc2)c(C(O)=O)c1C)C

InChI:

InChI=1/C13H15NO3/c1-9-12(13(15)16)10-5-3-4-6-11(10)14(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9063 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.99422	SlogP: 2.56072	Reactive groups: 0

Topological Properties
Globularity: 0.100399	Sterimol/B1: 2.18738	Sterimol/B2: 2.54674	Sterimol/B3: 3.92619
Sterimol/B4: 8.373	Sterimol/L: 12.6787

Surface and Volume Properties
Accessible surface: 462.538	Positive charged surface: 292.194	Negative charged surface: 164.809	Volume: 229.875
Hydrophobic surface: 358.644	Hydrophilic surface: 103.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00442299
ASINEX-ZINC06677892