MMsINC Database Search


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MMsINC code: MMs02993097

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O1c2c(OC(O)(C)C1c1ncccc1)cccc2

InChI:

InChI=1/C14H13NO3/c1-14(16)13(10-6-4-5-9-15-10)17-11-7-2-3-8-12(11)18-14/h2-9,13,16H,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9411 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.47779	SlogP: 2.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0494184	Sterimol/B1: 2.35946	Sterimol/B2: 2.98769	Sterimol/B3: 3.66916
Sterimol/B4: 6.89613	Sterimol/L: 13.9936

Surface and Volume Properties
Accessible surface: 447.904	Positive charged surface: 281.497	Negative charged surface: 166.407	Volume: 230.875
Hydrophobic surface: 381.093	Hydrophilic surface: 66.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.