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NCID-ZINC01698621

MMsINC code: MMs02328891

Type: Ionized
Formula: C₂₂H₂₉ClNO+

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(C[NH+]1CCCCC1)C

InChI:

InChI=1/C22H28ClNO/c1-18(17-24-14-6-3-7-15-24)22(25,16-19-8-4-2-5-9-19)20-10-12-21(23)13-11-20/h2,4-5,8-13,18,25H,3,6-7,14-17H2,1H3/p+1/t18-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6447 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.933 g/mol	logS: -4.75075	SlogP: 3.78667	Reactive groups: 0

Topological Properties
Globularity: 0.123785	Sterimol/B1: 2.11654	Sterimol/B2: 3.20609	Sterimol/B3: 4.78003
Sterimol/B4: 9.82428	Sterimol/L: 16.6671

Surface and Volume Properties
Accessible surface: 620.873	Positive charged surface: 406.009	Negative charged surface: 214.864	Volume: 375
Hydrophobic surface: 575.882	Hydrophilic surface: 44.991

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

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Parent related molecule:

MMs02328890
NCID-ZINC01698621