MMsINC Database Search


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MMsINC code: MMs02875913

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1ccc(NCc2cc(OC)c(OCC#C)cc2)cc1

InChI:

InChI=1/C17H16ClNO2/c1-3-10-21-16-9-4-13(11-17(16)20-2)12-19-15-7-5-14(18)6-8-15/h1,4-9,11,19H,10,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8401 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.70294	SlogP: 4.23911	Reactive groups: 0

Topological Properties
Globularity: 0.0615216	Sterimol/B1: 2.33943	Sterimol/B2: 3.5086	Sterimol/B3: 3.71469
Sterimol/B4: 7.15176	Sterimol/L: 19.9487

Surface and Volume Properties
Accessible surface: 587.118	Positive charged surface: 313.327	Negative charged surface: 273.791	Volume: 294.375
Hydrophobic surface: 522.878	Hydrophilic surface: 64.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.