MMsINC Database Search


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MMsINC code: MMs00500184

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-20(2,3)16-11-9-14(10-12-16)17(13-18(22)23)21-19(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.032 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.4567	SlogP: 2.6907	Reactive groups: 0

Topological Properties
Globularity: 0.0830474	Sterimol/B1: 2.46276	Sterimol/B2: 4.64588	Sterimol/B3: 4.83481
Sterimol/B4: 7.01656	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 597.093	Positive charged surface: 336.362	Negative charged surface: 260.731	Volume: 332.125
Hydrophobic surface: 429.046	Hydrophilic surface: 168.047

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:

MMs00500183
CHEMBLOCK-ZINC00118173