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MMsINC code: MMs02087316

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)CC(N2CCCCC2)C(O)=O)ccc1C

InChI:

InChI=1/C16H21ClN2O3/c1-11-5-6-12(9-13(11)17)18-15(20)10-14(16(21)22)19-7-3-2-4-8-19/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,18,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0086 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -3.01153	SlogP: 2.91612	Reactive groups: 0

Topological Properties
Globularity: 0.113108	Sterimol/B1: 3.08973	Sterimol/B2: 3.9567	Sterimol/B3: 5.00007
Sterimol/B4: 6.16681	Sterimol/L: 14.947

Surface and Volume Properties
Accessible surface: 562.293	Positive charged surface: 356.81	Negative charged surface: 205.483	Volume: 300
Hydrophobic surface: 453.319	Hydrophilic surface: 108.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.