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MMsINC code: MMs01674626

Type: Neutral
Formula: C₁₅H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)CNC(=O)C[NH2+]C(C(C)C)C(OC)=O

InChI:

InChI=1/C15H21ClN2O3/c1-10(2)14(15(20)21-3)18-9-13(19)17-8-11-4-6-12(16)7-5-11/h4-7,10,14,18H,8-9H2,1-3H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8014 kcal/mol

Physical Properties
Molecular Weight: 313.805 g/mol	logS: -3.14677	SlogP: 0.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0660389	Sterimol/B1: 2.16323	Sterimol/B2: 2.66929	Sterimol/B3: 4.40522
Sterimol/B4: 7.69223	Sterimol/L: 16.9317

Surface and Volume Properties
Accessible surface: 598.236	Positive charged surface: 381.658	Negative charged surface: 216.579	Volume: 307.375
Hydrophobic surface: 471.763	Hydrophilic surface: 126.473

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

MMs01674627
ENAMINE-ZINC06560979