MMsINC Database Search


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MMsINC code: MMs03680897

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OC)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H18ClNO3/c1-3-22-15-10-13(9-14(18)16(15)21-2)17(20)19-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5395 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.46117	SlogP: 3.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0448796	Sterimol/B1: 2.54982	Sterimol/B2: 3.61525	Sterimol/B3: 3.70433
Sterimol/B4: 7.79533	Sterimol/L: 16.874

Surface and Volume Properties
Accessible surface: 587.636	Positive charged surface: 355.336	Negative charged surface: 232.3	Volume: 304
Hydrophobic surface: 506.226	Hydrophilic surface: 81.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.