MMsINC Database Search


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MMsINC code: MMs02741714

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1c(cccc1O)C(O)Nc1ccccc1

InChI:

InChI=1/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4514 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.90353	SlogP: 2.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0578672	Sterimol/B1: 2.17384	Sterimol/B2: 3.65496	Sterimol/B3: 4.54568
Sterimol/B4: 4.71276	Sterimol/L: 13.8595

Surface and Volume Properties
Accessible surface: 452.844	Positive charged surface: 259.17	Negative charged surface: 193.675	Volume: 217.75
Hydrophobic surface: 311.92	Hydrophilic surface: 140.924

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.