MMsINC Database Search


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MMsINC code: MMs00600540

Type: Neutral
Formula: C₁₄H₁₃ClFNO

SMILES:

Clc1cc(NCc2ccc(OC)cc2)ccc1F

InChI:

InChI=1/C14H13ClFNO/c1-18-12-5-2-10(3-6-12)9-17-11-4-7-14(16)13(15)8-11/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1977 kcal/mol

Physical Properties
Molecular Weight: 265.715 g/mol	logS: -4.02889	SlogP: 4.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0661861	Sterimol/B1: 2.96483	Sterimol/B2: 3.19117	Sterimol/B3: 4.36876
Sterimol/B4: 4.89146	Sterimol/L: 16.509

Surface and Volume Properties
Accessible surface: 495.329	Positive charged surface: 273.357	Negative charged surface: 221.972	Volume: 243.25
Hydrophobic surface: 466.709	Hydrophilic surface: 28.62

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.