MMsINC Database Search


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MMsINC code: MMs02580469

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O1c2c(cc(cc2)C)/C(=N\CCC(=O)[O-])/C=C1c1ccccc1

InChI:

InChI=1/C19H17NO3/c1-13-7-8-17-15(11-13)16(20-10-9-19(21)22)12-18(23-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,22)/p-1/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7908 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.25539	SlogP: 2.35762	Reactive groups: 0

Topological Properties
Globularity: 0.0393641	Sterimol/B1: 2.62425	Sterimol/B2: 3.05059	Sterimol/B3: 4.02664
Sterimol/B4: 9.05261	Sterimol/L: 15.142

Surface and Volume Properties
Accessible surface: 555.833	Positive charged surface: 313.897	Negative charged surface: 241.936	Volume: 298.875
Hydrophobic surface: 454.382	Hydrophilic surface: 101.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02580468
OTAVA-ZINC02887190