MMsINC Database Search


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MMsINC code: MMs02808929

Type: Neutral
Formula: C₁₉H₁₈FNO₄

SMILES:

Fc1ccc(OCCn2c3c(cc(O)cc3)c(C(OC)=O)c2C)cc1

InChI:

InChI=1/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6175 kcal/mol

Physical Properties
Molecular Weight: 343.354 g/mol	logS: -4.04166	SlogP: 3.92642	Reactive groups: 0

Topological Properties
Globularity: 0.112725	Sterimol/B1: 2.439	Sterimol/B2: 3.11874	Sterimol/B3: 5.9188
Sterimol/B4: 8.28821	Sterimol/L: 16.2245

Surface and Volume Properties
Accessible surface: 607.708	Positive charged surface: 354.369	Negative charged surface: 247.803	Volume: 320.875
Hydrophobic surface: 510.473	Hydrophilic surface: 97.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.