MMsINC Database Search


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MMsINC code: MMs03514227

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1

InChI:

InChI=1/C20H23NO3/c1-13(2)12-15-4-6-16(7-5-15)14(3)19(22)21-18-10-8-17(9-11-18)20(23)24/h4-11,13-14H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8589 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.86754	SlogP: 2.99077	Reactive groups: 0

Topological Properties
Globularity: 0.0613902	Sterimol/B1: 2.94286	Sterimol/B2: 3.10994	Sterimol/B3: 4.19524
Sterimol/B4: 7.74126	Sterimol/L: 18.9192

Surface and Volume Properties
Accessible surface: 616.94	Positive charged surface: 359.937	Negative charged surface: 257.004	Volume: 332
Hydrophobic surface: 442.741	Hydrophilic surface: 174.199

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:

MMs03514226
PUBCHEM-ZINC06049619