MMsINC Database Search


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MMsINC code: MMs00367128

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCCOC)cc1

InChI:

InChI=1/C14H17ClN2O3/c1-20-7-6-16-14(19)10-8-13(18)17(9-10)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3937 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.31772	SlogP: 1.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0908282	Sterimol/B1: 2.727	Sterimol/B2: 3.66735	Sterimol/B3: 4.57943
Sterimol/B4: 4.79507	Sterimol/L: 17.2708

Surface and Volume Properties
Accessible surface: 536.61	Positive charged surface: 345.94	Negative charged surface: 190.67	Volume: 272.125
Hydrophobic surface: 458.607	Hydrophilic surface: 78.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.