MMsINC Database Search


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MMsINC code: MMs01480909

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC(=O)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4433 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.73244	SlogP: 1.5056	Reactive groups: 0

Topological Properties
Globularity: 0.00255551	Sterimol/B1: 2.33296	Sterimol/B2: 2.4158	Sterimol/B3: 3.70245
Sterimol/B4: 4.28065	Sterimol/L: 19.2815

Surface and Volume Properties
Accessible surface: 546.404	Positive charged surface: 297.377	Negative charged surface: 249.027	Volume: 271.625
Hydrophobic surface: 380.875	Hydrophilic surface: 165.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.