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MMsINC code: MMs03956588

Type: Ionized
Formula: C₁₆H₂₀FN₂O₃-

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CC(CC(=O)[O-])C)cc1

InChI:

InChI=1/C16H21FN2O3/c1-12(11-16(21)22)10-15(20)19-8-6-18(7-9-19)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0438 kcal/mol

Physical Properties
Molecular Weight: 307.345 g/mol	logS: -2.55981	SlogP: 0.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0528129	Sterimol/B1: 2.25174	Sterimol/B2: 3.46759	Sterimol/B3: 4.41168
Sterimol/B4: 4.49165	Sterimol/L: 18.0851

Surface and Volume Properties
Accessible surface: 549.396	Positive charged surface: 340.734	Negative charged surface: 208.662	Volume: 293
Hydrophobic surface: 404.791	Hydrophilic surface: 144.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03956587
VITASM-ZINC04682697