MMsINC Database Search


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MMsINC code: MMs02542684

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5234 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.30325	SlogP: 3.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0325605	Sterimol/B1: 2.54556	Sterimol/B2: 4.28237	Sterimol/B3: 4.46456
Sterimol/B4: 5.83673	Sterimol/L: 17.5683

Surface and Volume Properties
Accessible surface: 562.889	Positive charged surface: 302.522	Negative charged surface: 250.678	Volume: 299.875
Hydrophobic surface: 420.366	Hydrophilic surface: 142.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02542683
OAKWOOD-ZINC00115716