MMsINC Database Search


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MMsINC code: MMs02794257

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)CCC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H16ClNO3/c1-22-17(21)14-7-2-3-8-15(14)19-16(20)10-9-12-5-4-6-13(18)11-12/h2-8,11H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9536 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.41428	SlogP: 3.69787	Reactive groups: 0

Topological Properties
Globularity: 0.0405724	Sterimol/B1: 1.969	Sterimol/B2: 3.18449	Sterimol/B3: 3.94138
Sterimol/B4: 8.96458	Sterimol/L: 15.9152

Surface and Volume Properties
Accessible surface: 578.462	Positive charged surface: 335.821	Negative charged surface: 242.642	Volume: 295.75
Hydrophobic surface: 514.422	Hydrophilic surface: 64.04

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.