MMsINC Database Search


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MMsINC code: MMs03679560

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(CC(=O)c1c2c([nH]c1)cccc2)C(=O)\C=C\C(OCC)=O

InChI:

InChI=1/C16H15NO5/c1-2-21-15(19)7-8-16(20)22-10-14(18)12-9-17-13-6-4-3-5-11(12)13/h3-9,17H,2,10H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0087 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.62906	SlogP: 2.0131	Reactive groups: 0

Topological Properties
Globularity: 0.00408642	Sterimol/B1: 2.37766	Sterimol/B2: 2.37941	Sterimol/B3: 3.86898
Sterimol/B4: 4.72583	Sterimol/L: 21.0904

Surface and Volume Properties
Accessible surface: 574.482	Positive charged surface: 325.65	Negative charged surface: 243.138	Volume: 282.625
Hydrophobic surface: 385.981	Hydrophilic surface: 188.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.