MMsINC Database Search


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MMsINC code: MMs03031808

Type: Ionized
Formula: C₁₈H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+](C)C)C)c1ccccc1

InChI:

InChI=1/C18H22ClNO/c1-14(13-20(2)3)18(21,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12,14,21H,13H2,1-3H3/p+1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.768 kcal/mol

Physical Properties
Molecular Weight: 304.841 g/mol	logS: -3.93513	SlogP: 2.668	Reactive groups: 0

Topological Properties
Globularity: 0.226329	Sterimol/B1: 2.00241	Sterimol/B2: 3.58385	Sterimol/B3: 4.44816
Sterimol/B4: 10.3082	Sterimol/L: 13.5226

Surface and Volume Properties
Accessible surface: 549.671	Positive charged surface: 349.375	Negative charged surface: 200.296	Volume: 316.75
Hydrophobic surface: 466.34	Hydrophilic surface: 83.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03031807
PUBCHEM-ZINC03642469