MMsINC Database Search


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MMsINC code: MMs01929278

Type: Neutral
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1cc(ccc1)CCNC(=O)CC=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

InChI=1/C20H18FNO4/c1-12-16-6-5-15(23)10-18(16)26-20(25)17(12)11-19(24)22-8-7-13-3-2-4-14(21)9-13/h2-6,9-10,23H,7-8,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0079 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -4.92788	SlogP: 2.97277	Reactive groups: 0

Topological Properties
Globularity: 0.0707667	Sterimol/B1: 2.20261	Sterimol/B2: 2.91716	Sterimol/B3: 4.92938
Sterimol/B4: 6.47381	Sterimol/L: 19.2884

Surface and Volume Properties
Accessible surface: 615.16	Positive charged surface: 346.305	Negative charged surface: 268.855	Volume: 325.5
Hydrophobic surface: 470.489	Hydrophilic surface: 144.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.