MMsINC Database Search


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MMsINC code: MMs03284002

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

Oc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H15NO3/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(19-17)12-3-5-13(20)6-4-12/h3-9,20H,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)=67.6938 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.87089	SlogP: 2.58774	Reactive groups: 0

Topological Properties
Globularity: 0.022389	Sterimol/B1: 2.53638	Sterimol/B2: 3.03705	Sterimol/B3: 5.17521
Sterimol/B4: 6.08929	Sterimol/L: 15.7991

Surface and Volume Properties
Accessible surface: 521.147	Positive charged surface: 265.773	Negative charged surface: 244.552	Volume: 279
Hydrophobic surface: 375.608	Hydrophilic surface: 145.539

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:

MMs03284001
PUBCHEM-ZINC05488612