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CHEMDIV-ZINC03902919

MMsINC code: MMs00918546

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CC(Cc2cc(cc(c2)C)C)C(=O)[O-])cc1

InChI:

InChI=1/C21H25NO4/c1-4-26-19-7-5-18(6-8-19)22-20(23)13-17(21(24)25)12-16-10-14(2)9-15(3)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -4.63646	SlogP: 2.63951	Reactive groups: 0

Topological Properties
Globularity: 0.0709489	Sterimol/B1: 3.95402	Sterimol/B2: 4.33533	Sterimol/B3: 4.38613
Sterimol/B4: 6.90198	Sterimol/L: 19.8998

Surface and Volume Properties
Accessible surface: 660.085	Positive charged surface: 407.952	Negative charged surface: 252.133	Volume: 353.625
Hydrophobic surface: 536.64	Hydrophilic surface: 123.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00918545
CHEMDIV-ZINC03902919