MMsINC Database Search


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MMsINC code: MMs00923939

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C1CC(Cc2[nH]c(C(=O)[O-])c(c12)C)c1ccccc1

InChI:

InChI=1/C16H15NO3/c1-9-14-12(17-15(9)16(19)20)7-11(8-13(14)18)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.963 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -2.59889	SlogP: 1.59929	Reactive groups: 0

Topological Properties
Globularity: 0.0786587	Sterimol/B1: 3.22843	Sterimol/B2: 3.67468	Sterimol/B3: 3.80048
Sterimol/B4: 6.25422	Sterimol/L: 15.4146

Surface and Volume Properties
Accessible surface: 479.125	Positive charged surface: 266.657	Negative charged surface: 212.468	Volume: 253.875
Hydrophobic surface: 328.226	Hydrophilic surface: 150.899

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

search links for this molecule:

Parent related molecule:

MMs00923938
CHEMDIV-ZINC04035837