MMsINC Database Search


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MMsINC code: MMs00076160

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

OC1(c2c(NC1=O)cccc2)CC(=O)c1cc(O)ccc1O

InChI:

InChI=1/C16H13NO5/c18-9-5-6-13(19)10(7-9)14(20)8-16(22)11-3-1-2-4-12(11)17-15(16)21/h1-7,18-19,22H,8H2,(H,17,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2723 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -2.7641	SlogP: 1.822	Reactive groups: 0

Topological Properties
Globularity: 0.0780683	Sterimol/B1: 2.58429	Sterimol/B2: 3.26219	Sterimol/B3: 4.279
Sterimol/B4: 6.02417	Sterimol/L: 14.8926

Surface and Volume Properties
Accessible surface: 504.767	Positive charged surface: 294.639	Negative charged surface: 210.129	Volume: 263.375
Hydrophobic surface: 301.09	Hydrophilic surface: 203.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.