MMsINC Database Search


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MMsINC code: MMs02861168

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(NC(OCc2ccccc2)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7241 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.06974	SlogP: 3.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0393836	Sterimol/B1: 2.77832	Sterimol/B2: 3.77184	Sterimol/B3: 3.80723
Sterimol/B4: 4.27621	Sterimol/L: 16.2681

Surface and Volume Properties
Accessible surface: 488.729	Positive charged surface: 286.518	Negative charged surface: 202.211	Volume: 231.75
Hydrophobic surface: 371.814	Hydrophilic surface: 116.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.