MMsINC Database Search


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MMsINC code: MMs01355071

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C17H13NO6/c19-13-4-2-1-3-11(13)17(22)24-8-14(20)10-5-6-15-12(7-10)18-16(21)9-23-15/h1-7,19H,8-9H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7459 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -3.90522	SlogP: 1.7628	Reactive groups: 0

Topological Properties
Globularity: 0.00624854	Sterimol/B1: 2.5586	Sterimol/B2: 2.60778	Sterimol/B3: 2.90152
Sterimol/B4: 6.12755	Sterimol/L: 18.6113

Surface and Volume Properties
Accessible surface: 554.903	Positive charged surface: 322.81	Negative charged surface: 232.094	Volume: 285.125
Hydrophobic surface: 358.369	Hydrophilic surface: 196.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.