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CHEMBRIDGE-ZINC01050141

MMsINC code: MMs00652941

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C

InChI:

InChI=1/C22H21NO4/c1-14-11-12-19(18(13-14)20(24)15-7-3-2-4-8-15)23-21(25)16-9-5-6-10-17(16)22(26)27/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6626 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.061	SlogP: 3.83152	Reactive groups: 0

Topological Properties
Globularity: 0.0969658	Sterimol/B1: 2.79966	Sterimol/B2: 4.11975	Sterimol/B3: 4.44457
Sterimol/B4: 9.83475	Sterimol/L: 14.6818

Surface and Volume Properties
Accessible surface: 603.797	Positive charged surface: 357.528	Negative charged surface: 246.268	Volume: 350.125
Hydrophobic surface: 448.252	Hydrophilic surface: 155.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00652942
CHEMBRIDGE-ZINC01050141