MMsINC Database Search


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MMsINC code: MMs03780756

Type: Neutral
Formula: C₁₈H₁₁ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(C#Cc2ccc(cc2)C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C18H11ClF3NO2/c1-11-2-4-12(5-3-11)8-9-17(18(20,21)22)14-10-13(19)6-7-15(14)23-16(24)25-17/h2-7,10H,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8902 kcal/mol

Physical Properties
Molecular Weight: 365.738 g/mol	logS: -6.77353	SlogP: 5.75123	Reactive groups: 0

Topological Properties
Globularity: 0.0524639	Sterimol/B1: 2.96599	Sterimol/B2: 4.36765	Sterimol/B3: 5.35206
Sterimol/B4: 5.59434	Sterimol/L: 15.3917

Surface and Volume Properties
Accessible surface: 563.99	Positive charged surface: 214.938	Negative charged surface: 349.051	Volume: 297.125
Hydrophobic surface: 392.091	Hydrophilic surface: 171.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.