MMsINC Database Search


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MMsINC code: MMs00627382

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(OC(C(=O)NCc2ccccc2OC)C)ccc1

InChI:

InChI=1/C17H18ClNO3/c1-12(22-15-8-5-7-14(18)10-15)17(20)19-11-13-6-3-4-9-16(13)21-2/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0522 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.48761	SlogP: 3.6987	Reactive groups: 0

Topological Properties
Globularity: 0.079063	Sterimol/B1: 3.41399	Sterimol/B2: 3.88399	Sterimol/B3: 4.39299
Sterimol/B4: 6.31205	Sterimol/L: 17.6611

Surface and Volume Properties
Accessible surface: 584.305	Positive charged surface: 337.297	Negative charged surface: 247.008	Volume: 301.875
Hydrophobic surface: 510	Hydrophilic surface: 74.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.