MMsINC Database Search


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MMsINC code: MMs03760643

Type: Ionized
Formula: C₁₉H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)C([NH2+]C(C[O-])(CO)CO)Cc1ccccc1

InChI:

InChI=1/C19H24NO4/c1-24-17-9-7-16(8-10-17)18(11-15-5-3-2-4-6-15)20-19(12-21,13-22)14-23/h2-10,18,20-22H,11-14H2,1H3/q-1/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2425 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -2.44464	SlogP: 0.79177	Reactive groups: 0

Topological Properties
Globularity: 0.18452	Sterimol/B1: 2.95267	Sterimol/B2: 3.5132	Sterimol/B3: 4.57382
Sterimol/B4: 7.48575	Sterimol/L: 16.5275

Surface and Volume Properties
Accessible surface: 576.451	Positive charged surface: 392.078	Negative charged surface: 184.372	Volume: 336.5
Hydrophobic surface: 460.559	Hydrophilic surface: 115.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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:

MMs03760642
PUBCHEM-ZINC06484435