MMsINC Database Search


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MMsINC code: MMs01662016

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14F2N2O3/c19-12-5-6-16(14(20)8-12)22-17(23)10-25-18(24)7-11-9-21-15-4-2-1-3-13(11)15/h1-6,8-9,21H,7,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6941 kcal/mol

Physical Properties
Molecular Weight: 344.317 g/mol	logS: -4.70437	SlogP: 3.17047	Reactive groups: 1

Topological Properties
Globularity: 0.0451813	Sterimol/B1: 2.55967	Sterimol/B2: 3.42706	Sterimol/B3: 3.93504
Sterimol/B4: 6.70574	Sterimol/L: 19.2001

Surface and Volume Properties
Accessible surface: 595.415	Positive charged surface: 325.022	Negative charged surface: 266.783	Volume: 300.625
Hydrophobic surface: 469.717	Hydrophilic surface: 125.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.