MMsINC Database Search


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

MMsINC code: MMs02845905

Type: Ionized
Formula: C₂₁H₂₄ClFNO₃+

SMILES:

Clc1ccc(cc1)C1(O)CC[NH+](CC1)CCC(O)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H23ClFNO3/c22-17-5-3-16(4-6-17)21(27)10-13-24(14-11-21)12-9-19(25)20(26)15-1-7-18(23)8-2-15/h1-8,19,25,27H,9-14H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8683 kcal/mol

Physical Properties
Molecular Weight: 392.878 g/mol	logS: -4.70953	SlogP: 2.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0711415	Sterimol/B1: 2.53618	Sterimol/B2: 4.72571	Sterimol/B3: 5.03063
Sterimol/B4: 5.78221	Sterimol/L: 18.6394

Surface and Volume Properties
Accessible surface: 655.066	Positive charged surface: 370.323	Negative charged surface: 284.743	Volume: 368.125
Hydrophobic surface: 536.377	Hydrophilic surface: 118.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs02845904
PUBCHEM-ZINC02005580