MMsINC Database Search


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MMsINC code: MMs03291073

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(N(C)C)c1c2c3c(CCc3ccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H15NO3/c1-17(2)15(18)11-7-5-9-3-4-10-6-8-12(16(19)20)14(11)13(9)10/h5-8H,3-4H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4498 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.37855	SlogP: 1.00364	Reactive groups: 0

Topological Properties
Globularity: 0.0940487	Sterimol/B1: 3.51959	Sterimol/B2: 3.8771	Sterimol/B3: 4.68325
Sterimol/B4: 5.54279	Sterimol/L: 12.6578

Surface and Volume Properties
Accessible surface: 466.969	Positive charged surface: 292.845	Negative charged surface: 166.565	Volume: 253.375
Hydrophobic surface: 378.522	Hydrophilic surface: 88.447

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:

MMs03291072
PUBCHEM-ZINC05508933