MMsINC Database Search


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MMsINC code: MMs02585237

Type: Neutral
Formula: C₂₄H₂₂FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)CC=1C(Oc2c(cc3c(oc(C)c3C)c2C)C=1C)=O

InChI:

InChI=1/C24H22FNO4/c1-12-15(4)29-22-14(3)23-19(9-18(12)22)13(2)20(24(28)30-23)10-21(27)26-11-16-5-7-17(25)8-6-16/h5-9H,10-11H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6994 kcal/mol

Physical Properties
Molecular Weight: 407.441 g/mol	logS: -7.30802	SlogP: 5.16256	Reactive groups: 0

Topological Properties
Globularity: 0.0271862	Sterimol/B1: 1.969	Sterimol/B2: 3.13439	Sterimol/B3: 3.49956
Sterimol/B4: 8.07101	Sterimol/L: 21.4476

Surface and Volume Properties
Accessible surface: 689.996	Positive charged surface: 405.554	Negative charged surface: 278.636	Volume: 380.625
Hydrophobic surface: 596.151	Hydrophilic surface: 93.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.