MMsINC Database Search


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MMsINC code: MMs02403353

Type: Neutral
Formula: C₁₃H₁₄FNO₄

SMILES:

Fc1cc2n(ccc2cc1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C13H14FNO4/c14-8-2-1-7-3-4-15(9(7)5-8)13-12(18)11(17)10(6-16)19-13/h1-5,10-13,16-18H,6H2/t10-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0702 kcal/mol

Physical Properties
Molecular Weight: 267.256 g/mol	logS: -1.42836	SlogP: 0.4874	Reactive groups: 0

Topological Properties
Globularity: 0.104863	Sterimol/B1: 3.6561	Sterimol/B2: 3.72958	Sterimol/B3: 3.8594
Sterimol/B4: 4.93248	Sterimol/L: 13.7486

Surface and Volume Properties
Accessible surface: 459.865	Positive charged surface: 285.742	Negative charged surface: 167.99	Volume: 231.75
Hydrophobic surface: 315.316	Hydrophilic surface: 144.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.