MMsINC Database Search


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MMsINC code: MMs01783031

Type: Neutral
Formula: C₂₃H₂₀FNO₄

SMILES:

Fc1ccccc1NC(=O)CCC=1C(Oc2c(cc3c(oc(C)c3C)c2)C=1C)=O

InChI:

InChI=1/C23H20FNO4/c1-12-14(3)28-20-11-21-17(10-16(12)20)13(2)15(23(27)29-21)8-9-22(26)25-19-7-5-4-6-18(19)24/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.538 kcal/mol

Physical Properties
Molecular Weight: 393.414 g/mol	logS: -7.08543	SlogP: 5.30014	Reactive groups: 0

Topological Properties
Globularity: 0.0316055	Sterimol/B1: 2.02691	Sterimol/B2: 3.42454	Sterimol/B3: 3.82883
Sterimol/B4: 7.06984	Sterimol/L: 21.3741

Surface and Volume Properties
Accessible surface: 659.592	Positive charged surface: 362.689	Negative charged surface: 291.098	Volume: 363.25
Hydrophobic surface: 555.654	Hydrophilic surface: 103.938

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.