MMsINC Database Search


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MMsINC code: MMs00116172

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

o1cccc1CNC(=O)c1ccccc1OC

InChI:

InChI=1/C13H13NO3/c1-16-12-7-3-2-6-11(12)13(15)14-9-10-5-4-8-17-10/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.467 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.10086	SlogP: 2.4846	Reactive groups: 0

Topological Properties
Globularity: 0.0367854	Sterimol/B1: 2.57005	Sterimol/B2: 3.01759	Sterimol/B3: 3.46905
Sterimol/B4: 6.92023	Sterimol/L: 13.9581

Surface and Volume Properties
Accessible surface: 467.352	Positive charged surface: 288.338	Negative charged surface: 179.013	Volume: 223.125
Hydrophobic surface: 405.678	Hydrophilic surface: 61.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.