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OAKWOOD-ZINC02585883

MMsINC code: MMs02547235

Type: Ionized
Formula: C₂₄H₁₉FNO₄-

SMILES:

Fc1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C24H20FNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4838 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.417 g/mol	logS: -6.29373	SlogP: 3.641	Reactive groups: 0

Topological Properties
Globularity: 0.0469104	Sterimol/B1: 3.24942	Sterimol/B2: 3.4973	Sterimol/B3: 3.69468
Sterimol/B4: 8.92211	Sterimol/L: 16.1345

Surface and Volume Properties
Accessible surface: 666.771	Positive charged surface: 337.624	Negative charged surface: 319.415	Volume: 374.875
Hydrophobic surface: 550.637	Hydrophilic surface: 116.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02547234
OAKWOOD-ZINC02585883