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MMsINC code: MMs02328890

Type: Neutral
Formula: C₂₂H₂₈ClNO

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(CN1CCCCC1)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/t18-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9824 kcal/mol

Physical Properties
Molecular Weight: 357.925 g/mol	logS: -4.77514	SlogP: 5.20377	Reactive groups: 0

Topological Properties
Globularity: 0.101171	Sterimol/B1: 1.969	Sterimol/B2: 3.28599	Sterimol/B3: 4.21609
Sterimol/B4: 9.73934	Sterimol/L: 16.4762

Surface and Volume Properties
Accessible surface: 601.856	Positive charged surface: 372.492	Negative charged surface: 229.364	Volume: 366.375
Hydrophobic surface: 565.538	Hydrophilic surface: 36.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02328891
NCID-ZINC01698621