MMsINC Database Search


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MMsINC code: MMs01281707

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O1CCOC=C1C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C15H13NO5/c17-13(8-21-15(18)14-9-19-5-6-20-14)11-7-16-12-4-2-1-3-10(11)12/h1-4,7,9,16H,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3084 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -2.91654	SlogP: 1.782	Reactive groups: 0

Topological Properties
Globularity: 0.00857855	Sterimol/B1: 2.54094	Sterimol/B2: 2.86435	Sterimol/B3: 2.96075
Sterimol/B4: 6.23165	Sterimol/L: 17.2654

Surface and Volume Properties
Accessible surface: 513.914	Positive charged surface: 303.323	Negative charged surface: 204.748	Volume: 257.5
Hydrophobic surface: 373.696	Hydrophilic surface: 140.218

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.