MMsINC Database Search


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MMsINC code: MMs02143395

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H19ClN2O3/c1-2-21-15(20)18-9-7-13(8-10-18)17-14(19)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5966 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -3.28829	SlogP: 2.6907	Reactive groups: 0

Topological Properties
Globularity: 0.069772	Sterimol/B1: 2.18056	Sterimol/B2: 3.49184	Sterimol/B3: 4.30611
Sterimol/B4: 6.13277	Sterimol/L: 18.9159

Surface and Volume Properties
Accessible surface: 568.163	Positive charged surface: 354.421	Negative charged surface: 213.742	Volume: 288.75
Hydrophobic surface: 474.58	Hydrophilic surface: 93.583

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.