MMsINC Database Search


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MMsINC code: MMs03888465

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-13(2)17(19(22)23)20-18(21)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,20,21)(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)=79.4572 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.22198	SlogP: 1.7092	Reactive groups: 0

Topological Properties
Globularity: 0.174454	Sterimol/B1: 2.54142	Sterimol/B2: 4.8262	Sterimol/B3: 4.9941
Sterimol/B4: 7.20424	Sterimol/L: 12.6077

Surface and Volume Properties
Accessible surface: 568.288	Positive charged surface: 314.896	Negative charged surface: 253.391	Volume: 315.5
Hydrophobic surface: 442.11	Hydrophilic surface: 126.178

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:

MMs03888464
PUBCHEM-ZINC06884195