MMsINC Database Search


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MMsINC code: MMs03144002

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)Cc1cc(ccc1C)C

InChI:

InChI=1/C19H17NO3/c1-12-7-8-13(2)14(9-12)10-20-17-6-4-3-5-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3024 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -4.67341	SlogP: 2.74884	Reactive groups: 1

Topological Properties
Globularity: 0.291806	Sterimol/B1: 2.38561	Sterimol/B2: 2.72128	Sterimol/B3: 6.93758
Sterimol/B4: 7.64496	Sterimol/L: 12.3613

Surface and Volume Properties
Accessible surface: 532.08	Positive charged surface: 269.452	Negative charged surface: 257.122	Volume: 299.125
Hydrophobic surface: 399.735	Hydrophilic surface: 132.345

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

search links for this molecule:

Parent related molecule:

MMs03144001
PUBCHEM-ZINC04636243