MMsINC Database Search


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MMsINC code: MMs02139330

Type: Neutral
Formula: C₁₁H₁₃ClFNO₂

SMILES:

Clc1cccc(F)c1CCNC(OCC)=O

InChI:

InChI=1/C11H13ClFNO2/c1-2-16-11(15)14-7-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.35779 kcal/mol

Physical Properties
Molecular Weight: 245.681 g/mol	logS: -3.02578	SlogP: 2.76767	Reactive groups: 0

Topological Properties
Globularity: 0.0479542	Sterimol/B1: 3.06892	Sterimol/B2: 3.35132	Sterimol/B3: 3.86189
Sterimol/B4: 4.74881	Sterimol/L: 15.8581

Surface and Volume Properties
Accessible surface: 467.146	Positive charged surface: 264.769	Negative charged surface: 202.376	Volume: 218.375
Hydrophobic surface: 376.974	Hydrophilic surface: 90.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.