MMsINC Database Search


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MMsINC code: MMs02558497

Type: Neutral
Formula: C₂₄H₁₉ClFNO₄

SMILES:

Clc1ccccc1COc1ccc(cc1)\C=C\C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C24H19ClFNO4/c25-22-4-2-1-3-18(22)15-30-21-12-5-17(6-13-21)7-14-24(29)31-16-23(28)27-20-10-8-19(26)9-11-20/h1-14H,15-16H2,(H,27,28)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.716 kcal/mol

Physical Properties
Molecular Weight: 439.87 g/mol	logS: -7.11641	SlogP: 5.5196	Reactive groups: 0

Topological Properties
Globularity: 0.00467819	Sterimol/B1: 2.74412	Sterimol/B2: 2.8056	Sterimol/B3: 5.45326
Sterimol/B4: 5.67475	Sterimol/L: 24.7053

Surface and Volume Properties
Accessible surface: 752.321	Positive charged surface: 370.509	Negative charged surface: 381.811	Volume: 396.375
Hydrophobic surface: 656.021	Hydrophilic surface: 96.3

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.