MMsINC Database Search


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MMsINC code: MMs02827196

Type: Neutral
Formula: C₁₇H₁₂FNO₄

SMILES:

Fc1ccc(cc1)C1=Nc2cc(ccc2OC1=O)CC(OC)=O

InChI:

InChI=1/C17H12FNO4/c1-22-15(20)9-10-2-7-14-13(8-10)19-16(17(21)23-14)11-3-5-12(18)6-4-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1812 kcal/mol

Physical Properties
Molecular Weight: 313.284 g/mol	logS: -5.25334	SlogP: 2.58097	Reactive groups: 1

Topological Properties
Globularity: 0.031336	Sterimol/B1: 2.23239	Sterimol/B2: 2.95043	Sterimol/B3: 4.32162
Sterimol/B4: 7.00288	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 534.608	Positive charged surface: 319.106	Negative charged surface: 215.502	Volume: 275
Hydrophobic surface: 431.591	Hydrophilic surface: 103.017

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.