MMsINC Database Search


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MMsINC code: MMs00604169

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)CCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18ClNO2/c1-21-16-11-5-13(6-12-16)3-2-4-17(20)19-15-9-7-14(18)8-10-15/h5-12H,2-4H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2355 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.59815	SlogP: 4.30997	Reactive groups: 0

Topological Properties
Globularity: 0.0417973	Sterimol/B1: 2.96596	Sterimol/B2: 3.40817	Sterimol/B3: 4.15337
Sterimol/B4: 5.72947	Sterimol/L: 19.3776

Surface and Volume Properties
Accessible surface: 578.524	Positive charged surface: 342.787	Negative charged surface: 235.737	Volume: 293.75
Hydrophobic surface: 525.144	Hydrophilic surface: 53.38

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.