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OAKWOOD-ZINC02387009

MMsINC code: MMs02543570

Type: Ionized
Formula: C₂₄H₁₉FNO₄-

SMILES:

Fc1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C24H20FNO4/c25-16-7-5-6-15(12-16)22(13-23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7524 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: 0.0491156	Sterimol/B1: 3.26678	Sterimol/B2: 3.56679	Sterimol/B3: 3.71937
Sterimol/B4: 8.87865	Sterimol/L: 16.1302

Surface and Volume Properties
Accessible surface: 668.356	Positive charged surface: 338.342	Negative charged surface: 320.139	Volume: 377.625
Hydrophobic surface: 550.347	Hydrophilic surface: 118.009

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:

MMs02543569
OAKWOOD-ZINC02387009