MMsINC Database Search


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MMsINC code: MMs02099396

Type: Neutral
Formula: C₁₆H₁₃FN₂O₄

SMILES:

Fc1ccc(cc1)C(OCCC1Oc2cccnc2NC1=O)=O

InChI:

InChI=1/C16H13FN2O4/c17-11-5-3-10(4-6-11)16(21)22-9-7-13-15(20)19-14-12(23-13)2-1-8-18-14/h1-6,8,13H,7,9H2,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1541 kcal/mol

Physical Properties
Molecular Weight: 316.288 g/mol	logS: -3.51213	SlogP: 2.1673	Reactive groups: 0

Topological Properties
Globularity: 0.101549	Sterimol/B1: 2.50706	Sterimol/B2: 3.43235	Sterimol/B3: 4.67289
Sterimol/B4: 7.70243	Sterimol/L: 15.4289

Surface and Volume Properties
Accessible surface: 544.351	Positive charged surface: 316.274	Negative charged surface: 228.077	Volume: 274.25
Hydrophobic surface: 399.917	Hydrophilic surface: 144.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.