MMsINC Database Search


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MMsINC code: MMs01941161

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C17H19ClN2O3/c1-2-23-17(22)11-5-7-20(8-6-11)16(21)15-10-12-9-13(18)3-4-14(12)19-15/h3-4,9-11,19H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.591 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.64637	SlogP: 3.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0565002	Sterimol/B1: 2.19416	Sterimol/B2: 3.18599	Sterimol/B3: 3.62193
Sterimol/B4: 7.81167	Sterimol/L: 18.0018

Surface and Volume Properties
Accessible surface: 589.606	Positive charged surface: 346.475	Negative charged surface: 237.659	Volume: 307.875
Hydrophobic surface: 484.304	Hydrophilic surface: 105.302

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.