MMsINC Database Search


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MMsINC code: MMs00977325

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₃

SMILES:

Clc1cc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)ccc1F

InChI:

InChI=1/C18H16ClFN2O3/c1-25-8-7-22-10-11-3-2-4-13(16(11)18(22)24)17(23)21-12-5-6-15(20)14(19)9-12/h2-6,9H,7-8,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7977 kcal/mol

Physical Properties
Molecular Weight: 362.788 g/mol	logS: -4.68932	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.0902844	Sterimol/B1: 2.19292	Sterimol/B2: 2.23192	Sterimol/B3: 6.22305
Sterimol/B4: 9.35958	Sterimol/L: 14.9346

Surface and Volume Properties
Accessible surface: 596.12	Positive charged surface: 369.569	Negative charged surface: 226.551	Volume: 316.875
Hydrophobic surface: 536.466	Hydrophilic surface: 59.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.