MMsINC Database Search


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MMsINC code: MMs02937099

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1)C(=O)CC(Nc1ccc(cc1)C(=O)[O-])=C

InChI:

InChI=1/C18H17NO4/c1-12(19-15-8-6-13(7-9-15)18(21)22)10-17(20)14-4-3-5-16(11-14)23-2/h3-9,11,19H,1,10H2,2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2246 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.00452	SlogP: 2.2573	Reactive groups: 1

Topological Properties
Globularity: 0.119995	Sterimol/B1: 2.9851	Sterimol/B2: 4.41407	Sterimol/B3: 5.0051
Sterimol/B4: 7.26527	Sterimol/L: 15.3453

Surface and Volume Properties
Accessible surface: 576.773	Positive charged surface: 324.867	Negative charged surface: 251.906	Volume: 299.125
Hydrophobic surface: 403.989	Hydrophilic surface: 172.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02937098
PUBCHEM-ZINC02848371