MMsINC Database Search


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

NCID-ZINC04972977

MMsINC code: MMs02421850

Type: Ionized
Formula: C₂₃H₃₀Cl₂NO₃+

SMILES:

ClCC[NH+](C(C=1C(=O)CC(CC=1O)c1ccc(O)cc1)C1CCC=CC1)CCCl

InChI:

InChI=1/C23H29Cl2NO3/c24-10-12-26(13-11-25)23(17-4-2-1-3-5-17)22-20(28)14-18(15-21(22)29)16-6-8-19(27)9-7-16/h1-2,6-9,17-18,23,27-28H,3-5,10-15H2/p+1/t17-,18-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8833 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.403 g/mol	logS: -3.78015	SlogP: 3.7382	Reactive groups: 1

Topological Properties
Globularity: 0.098925	Sterimol/B1: 4.17049	Sterimol/B2: 4.83981	Sterimol/B3: 5.01227
Sterimol/B4: 7.51948	Sterimol/L: 17.9446

Surface and Volume Properties
Accessible surface: 696.31	Positive charged surface: 387.7	Negative charged surface: 308.61	Volume: 421.375
Hydrophobic surface: 420.633	Hydrophilic surface: 275.677

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

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:

MMs02421846
NCID-ZINC04972977