MMsINC Database Search


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MMsINC code: MMs00756678

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O=C1N(CC(OC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H11NO4/c1-20-12(17)8-16-14(18)10-6-2-4-9-5-3-7-11(13(9)10)15(16)19/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.586 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.22078	SlogP: 1.6088	Reactive groups: 1

Topological Properties
Globularity: 0.0692948	Sterimol/B1: 2.06675	Sterimol/B2: 4.41767	Sterimol/B3: 4.83934
Sterimol/B4: 4.84055	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 461.751	Positive charged surface: 275.811	Negative charged surface: 175.584	Volume: 240.25
Hydrophobic surface: 358.012	Hydrophilic surface: 103.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.