MMsINC Database Search


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MMsINC code: MMs00581978

Type: Ionized
Formula: C₁₈H₁₇FNO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8554 kcal/mol

Physical Properties
Molecular Weight: 314.336 g/mol	logS: -3.11509	SlogP: 2.06166	Reactive groups: 0

Topological Properties
Globularity: 0.15849	Sterimol/B1: 2.04372	Sterimol/B2: 3.31386	Sterimol/B3: 4.55197
Sterimol/B4: 8.51564	Sterimol/L: 13.9958

Surface and Volume Properties
Accessible surface: 521.089	Positive charged surface: 294.461	Negative charged surface: 226.627	Volume: 295
Hydrophobic surface: 394.888	Hydrophilic surface: 126.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00581977
CHEMBLOCK-ZINC06667837