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MAYBRIDGE-ZINC01036845

MMsINC code: MMs02151930

Type: Ionized
Formula: C₂₃H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C23H25NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h4-7,10-13,15,20-21H,1-3,8-9,14H2,(H,24,27)(H,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5327 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -6.5233	SlogP: 3.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0685926	Sterimol/B1: 3.02195	Sterimol/B2: 3.60104	Sterimol/B3: 5.93691
Sterimol/B4: 7.50945	Sterimol/L: 17.316

Surface and Volume Properties
Accessible surface: 652.458	Positive charged surface: 389.923	Negative charged surface: 252.689	Volume: 371.625
Hydrophobic surface: 537.079	Hydrophilic surface: 115.379

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

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Parent related molecule:

MMs02151929
MAYBRIDGE-ZINC01036845