MMsINC Database Search


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MMsINC code: MMs01538615

Type: Neutral
Formula: C₂₀H₂₂FNO₄

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1ccc(OCC(C)C)cc1)C

InChI:

InChI=1/C20H22FNO4/c1-13(2)12-25-16-10-8-15(9-11-16)20(24)26-14(3)19(23)22-18-7-5-4-6-17(18)21/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2001 kcal/mol

Physical Properties
Molecular Weight: 359.397 g/mol	logS: -5.16636	SlogP: 4.0445	Reactive groups: 0

Topological Properties
Globularity: 0.0356592	Sterimol/B1: 3.08265	Sterimol/B2: 3.15773	Sterimol/B3: 4.14403
Sterimol/B4: 7.12789	Sterimol/L: 19.899

Surface and Volume Properties
Accessible surface: 662.546	Positive charged surface: 395.422	Negative charged surface: 267.124	Volume: 344.75
Hydrophobic surface: 532.889	Hydrophilic surface: 129.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.