MMsINC Database Search


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MMsINC code: MMs00715162

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)NCCCc2ccccc2)cc1

InChI:

InChI=1/C17H18ClNO2/c18-15-8-10-16(11-9-15)21-13-17(20)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8225 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.37326	SlogP: 3.46777	Reactive groups: 0

Topological Properties
Globularity: 0.0304538	Sterimol/B1: 3.00993	Sterimol/B2: 3.61711	Sterimol/B3: 3.61936
Sterimol/B4: 5.18482	Sterimol/L: 20.4008

Surface and Volume Properties
Accessible surface: 592.581	Positive charged surface: 327.623	Negative charged surface: 264.958	Volume: 294.125
Hydrophobic surface: 532.791	Hydrophilic surface: 59.79

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.