MMsINC Database Search


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MMsINC code: MMs02791508

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

OCc1cc(ccc1)-c1ccccc1C(=O)NO

InChI:

InChI=1/C14H13NO3/c16-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(17)15-18/h1-8,16,18H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.04 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.63779	SlogP: 2.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0966493	Sterimol/B1: 2.54525	Sterimol/B2: 3.18002	Sterimol/B3: 3.83836
Sterimol/B4: 8.02372	Sterimol/L: 12.4522

Surface and Volume Properties
Accessible surface: 461	Positive charged surface: 276.925	Negative charged surface: 181.288	Volume: 231
Hydrophobic surface: 296.246	Hydrophilic surface: 164.754

Pharmacophoric Properties
Hydrogen bond donors: 3	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.