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PUBCHEM-ZINC06523821

MMsINC code: MMs03781887

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₃+

SMILES:

Clc1cc(c2OCC(=O)C(c2c1)C)C(=O)NC1C2CC[NH+](C1)CC2

InChI:

InChI=1/C18H21ClN2O3/c1-10-13-6-12(19)7-14(17(13)24-9-16(10)22)18(23)20-15-8-21-4-2-11(15)3-5-21/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,20,23)/p+1/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9689 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -3.68372	SlogP: 0.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0802915	Sterimol/B1: 2.37073	Sterimol/B2: 4.75735	Sterimol/B3: 5.00006
Sterimol/B4: 6.07311	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 578.188	Positive charged surface: 389.951	Negative charged surface: 188.238	Volume: 323.5
Hydrophobic surface: 441.083	Hydrophilic surface: 137.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03781886
PUBCHEM-ZINC06523821