MMsINC Database Search


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MMsINC code: MMs02500197

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

OC1(c2c(NC1=O)cccc2)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C16H13NO5/c18-9-5-6-10(13(19)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)=85.9647 kcal/mol

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

Topological Properties
Globularity: 0.0722689	Sterimol/B1: 2.67959	Sterimol/B2: 2.74428	Sterimol/B3: 4.05897
Sterimol/B4: 6.09952	Sterimol/L: 15.4176

Surface and Volume Properties
Accessible surface: 503.61	Positive charged surface: 294.057	Negative charged surface: 209.553	Volume: 261.125
Hydrophobic surface: 300.466	Hydrophilic surface: 203.144

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.