MMsINC Database Search


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MMsINC code: MMs01730848

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1cc(nc2c1cc(cc2)C(OCC)=O)C

InChI:

InChI=1/C13H13NO3/c1-3-17-13(16)9-4-5-11-10(7-9)12(15)6-8(2)14-11/h4-7H,3H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6256 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.6338	SlogP: 2.42552	Reactive groups: 0

Topological Properties
Globularity: 0.0120539	Sterimol/B1: 2.45913	Sterimol/B2: 2.48243	Sterimol/B3: 3.53071
Sterimol/B4: 5.28913	Sterimol/L: 15.7207

Surface and Volume Properties
Accessible surface: 463.809	Positive charged surface: 294.219	Negative charged surface: 164.055	Volume: 220.75
Hydrophobic surface: 341.616	Hydrophilic surface: 122.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.