MMsINC Database Search


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MMsINC code: MMs01584716

Type: Neutral
Formula: C₂₁H₁₈FNO₄

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H18FNO4/c22-17-7-5-14(6-8-17)9-10-23-20(25)13-27-21(26)18-11-15-3-1-2-4-16(15)12-19(18)24/h1-8,11-12,24H,9-10,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3481 kcal/mol

Physical Properties
Molecular Weight: 367.376 g/mol	logS: -5.57946	SlogP: 3.20017	Reactive groups: 0

Topological Properties
Globularity: 0.0216104	Sterimol/B1: 2.56247	Sterimol/B2: 3.62675	Sterimol/B3: 3.65702
Sterimol/B4: 7.92578	Sterimol/L: 20.5892

Surface and Volume Properties
Accessible surface: 650.721	Positive charged surface: 366.118	Negative charged surface: 273.531	Volume: 340
Hydrophobic surface: 525.18	Hydrophilic surface: 125.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.