MMsINC Database Search


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MMsINC code: MMs00268899

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)NCC(OCC)=O

InChI:

InChI=1/C17H19ClN2O3/c1-2-23-15(21)9-19-17(22)12-5-3-4-11-13-8-10(18)6-7-14(13)20-16(11)12/h6-8,12,20H,2-5,9H2,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5459 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -4.28039	SlogP: 2.92047	Reactive groups: 1

Topological Properties
Globularity: 0.0251788	Sterimol/B1: 2.59994	Sterimol/B2: 3.75581	Sterimol/B3: 4.02371
Sterimol/B4: 6.34178	Sterimol/L: 20.0635

Surface and Volume Properties
Accessible surface: 586.236	Positive charged surface: 363.853	Negative charged surface: 216.976	Volume: 306.125
Hydrophobic surface: 465.978	Hydrophilic surface: 120.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.