MMsINC Database Search


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MMsINC code: MMs00117501

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1C)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H19ClN2O3/c1-3-21-15(20)18-8-6-17(7-9-18)14(19)12-5-4-11(2)13(16)10-12/h4-5,10H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2754 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -2.93923	SlogP: 2.56272	Reactive groups: 0

Topological Properties
Globularity: 0.0546776	Sterimol/B1: 2.02869	Sterimol/B2: 2.92394	Sterimol/B3: 4.11954
Sterimol/B4: 7.61284	Sterimol/L: 15.9852

Surface and Volume Properties
Accessible surface: 549.239	Positive charged surface: 354.447	Negative charged surface: 194.792	Volume: 286.75
Hydrophobic surface: 456.753	Hydrophilic surface: 92.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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.