MMsINC Database Search


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MMsINC code: MMs00539224

Type: Ionized
Formula: C₂₁H₂₄NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)18(14-20(24)25)22-19(23)13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3138 kcal/mol

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -5.51817	SlogP: 2.61957	Reactive groups: 0

Topological Properties
Globularity: 0.0695586	Sterimol/B1: 1.96949	Sterimol/B2: 3.49369	Sterimol/B3: 4.36459
Sterimol/B4: 9.01952	Sterimol/L: 18.251

Surface and Volume Properties
Accessible surface: 637.785	Positive charged surface: 376.218	Negative charged surface: 261.567	Volume: 348.875
Hydrophobic surface: 471.831	Hydrophilic surface: 165.954

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:

MMs00539223
CHEMBLOCK-ZINC03628993