MMsINC Database Search


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MMsINC code: MMs00581977

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccc(cc1)Cn1c2c(c(CC(O)=O)c1C)C(=O)CCC2

InChI:

InChI=1/C18H18FNO3/c1-11-14(9-17(22)23)18-15(3-2-4-16(18)21)20(11)10-12-5-7-13(19)8-6-12/h5-8H,2-4,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0957 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -2.85464	SlogP: 3.39636	Reactive groups: 0

Topological Properties
Globularity: 0.129512	Sterimol/B1: 2.04137	Sterimol/B2: 3.25255	Sterimol/B3: 3.93488
Sterimol/B4: 8.55402	Sterimol/L: 14.2487

Surface and Volume Properties
Accessible surface: 523.21	Positive charged surface: 309.621	Negative charged surface: 213.589	Volume: 293.125
Hydrophobic surface: 387.32	Hydrophilic surface: 135.89

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

MMs00581978
CHEMBLOCK-ZINC06667837