MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01674628

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.393 kcal/mol

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

Topological Properties
Globularity: 0.0521179	Sterimol/B1: 3.50957	Sterimol/B2: 3.80097	Sterimol/B3: 4.16457
Sterimol/B4: 5.80121	Sterimol/L: 17.902

Surface and Volume Properties
Accessible surface: 597.648	Positive charged surface: 376.625	Negative charged surface: 221.022	Volume: 306.5
Hydrophobic surface: 466.129	Hydrophilic surface: 131.519

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01674629
ENAMINE-ZINC06560981