MMsINC Database Search


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MMsINC code: MMs00101520

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C14H17ClN2O3/c15-11-3-1-2-4-12(11)20-9-13(18)17-7-5-10(6-8-17)14(16)19/h1-4,10H,5-9H2,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9366 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.82355	SlogP: 1.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0396422	Sterimol/B1: 2.54019	Sterimol/B2: 3.3108	Sterimol/B3: 3.51105
Sterimol/B4: 6.4492	Sterimol/L: 15.717

Surface and Volume Properties
Accessible surface: 520.274	Positive charged surface: 311.721	Negative charged surface: 208.552	Volume: 270.125
Hydrophobic surface: 385.462	Hydrophilic surface: 134.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.