MMsINC Database Search


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MMsINC code: MMs00897796

Type: Neutral
Formula: C₁₄H₁₄ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCC=C)ccc1F

InChI:

InChI=1/C14H14ClFN2O2/c1-2-5-17-14(20)9-6-13(19)18(8-9)10-3-4-12(16)11(15)7-10/h2-4,7,9H,1,5-6,8H2,(H,17,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7713 kcal/mol

Physical Properties
Molecular Weight: 296.729 g/mol	logS: -2.96629	SlogP: 2.1342	Reactive groups: 0

Topological Properties
Globularity: 0.114707	Sterimol/B1: 3.20395	Sterimol/B2: 3.45036	Sterimol/B3: 4.55814
Sterimol/B4: 5.6979	Sterimol/L: 15.8906

Surface and Volume Properties
Accessible surface: 520.314	Positive charged surface: 269.238	Negative charged surface: 251.076	Volume: 263.5
Hydrophobic surface: 385.753	Hydrophilic surface: 134.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.