MMsINC Database Search


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MMsINC code: MMs02652762

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C14H17ClN2O3/c1-2-20-14(19)17-9-7-16(8-10-17)13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5949 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.77876	SlogP: 2.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0609744	Sterimol/B1: 2.99407	Sterimol/B2: 3.08635	Sterimol/B3: 3.39528
Sterimol/B4: 6.91645	Sterimol/L: 15.8567

Surface and Volume Properties
Accessible surface: 531.383	Positive charged surface: 331.858	Negative charged surface: 199.525	Volume: 271.25
Hydrophobic surface: 440.436	Hydrophilic surface: 90.947

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.