MMsINC Database Search


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MMsINC code: MMs02845941

Type: Ionized
Formula: C₁₇H₂₁ClNO+

SMILES:

Clc1ccc(cc1)-c1ccc(cc1)C(O)CC[NH+](C)C

InChI:

InChI=1/C17H20ClNO/c1-19(2)12-11-17(20)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10,17,20H,11-12H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0868 kcal/mol

Physical Properties
Molecular Weight: 290.814 g/mol	logS: -4.39184	SlogP: 2.6705	Reactive groups: 0

Topological Properties
Globularity: 0.0508043	Sterimol/B1: 2.50994	Sterimol/B2: 4.14136	Sterimol/B3: 4.27567
Sterimol/B4: 4.6373	Sterimol/L: 18.7971

Surface and Volume Properties
Accessible surface: 572.478	Positive charged surface: 370.706	Negative charged surface: 195.891	Volume: 298.25
Hydrophobic surface: 477.491	Hydrophilic surface: 94.987

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

MMs02845940
PUBCHEM-ZINC02005609