MMsINC Database Search


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MMsINC code: MMs00840192

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C(=O)c1ccncc1)c1cc(O)c(cc1)C(OC)=O

InChI:

InChI=1/C14H11NO5/c1-19-14(18)11-3-2-10(8-12(11)16)20-13(17)9-4-6-15-7-5-9/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7955 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -2.26058	SlogP: 1.793	Reactive groups: 0

Topological Properties
Globularity: 0.0419516	Sterimol/B1: 2.74103	Sterimol/B2: 3.38676	Sterimol/B3: 3.54293
Sterimol/B4: 4.55201	Sterimol/L: 16.6035

Surface and Volume Properties
Accessible surface: 495.243	Positive charged surface: 343.971	Negative charged surface: 151.272	Volume: 242.375
Hydrophobic surface: 371.126	Hydrophilic surface: 124.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.