MMsINC Database Search


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MMsINC code: MMs00929955

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O=C1N(CCOC(=O)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H13NO4/c1-10(18)21-9-8-17-15(19)12-6-2-4-11-5-3-7-13(14(11)12)16(17)20/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2149 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.22814	SlogP: 1.9989	Reactive groups: 0

Topological Properties
Globularity: 0.127363	Sterimol/B1: 2.251	Sterimol/B2: 3.51289	Sterimol/B3: 5.10149
Sterimol/B4: 6.47329	Sterimol/L: 13.3271

Surface and Volume Properties
Accessible surface: 490.066	Positive charged surface: 286.484	Negative charged surface: 192.834	Volume: 258.5
Hydrophobic surface: 397.363	Hydrophilic surface: 92.703

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.