MMsINC Database Search


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MMsINC code: MMs00604746

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C(\C=C(/Nc1ccc(cc1)C(=O)[O-])\C)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-12-3-5-14(6-4-12)17(20)11-13(2)19-16-9-7-15(8-10-16)18(21)22/h3-11,19H,1-2H3,(H,21,22)/p-1/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4155 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.56309	SlogP: 2.55712	Reactive groups: 1

Topological Properties
Globularity: 0.0237298	Sterimol/B1: 2.37431	Sterimol/B2: 3.62032	Sterimol/B3: 3.7817
Sterimol/B4: 4.59058	Sterimol/L: 18.7367

Surface and Volume Properties
Accessible surface: 556.991	Positive charged surface: 281.348	Negative charged surface: 275.642	Volume: 291.625
Hydrophobic surface: 435.047	Hydrophilic surface: 121.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00604744
CHEMBRIDGE-ZINC00304715