MMsINC Database Search


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MMsINC code: MMs00845918

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C)c1ccc(NC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6699 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.92118	SlogP: 3.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0173711	Sterimol/B1: 2.53033	Sterimol/B2: 3.32478	Sterimol/B3: 4.2846
Sterimol/B4: 4.63775	Sterimol/L: 18.304

Surface and Volume Properties
Accessible surface: 534.499	Positive charged surface: 322.651	Negative charged surface: 200.471	Volume: 279.25
Hydrophobic surface: 449.911	Hydrophilic surface: 84.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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.