MMsINC Database Search


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MMsINC code: MMs03773404

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

o1c2cc(n(c2cc1)Cc1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c1-10-3-2-4-11(7-10)9-16-12-5-6-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9893 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.76083	SlogP: 2.22092	Reactive groups: 0

Topological Properties
Globularity: 0.121362	Sterimol/B1: 2.74559	Sterimol/B2: 3.82924	Sterimol/B3: 4.02756
Sterimol/B4: 6.7292	Sterimol/L: 11.3935

Surface and Volume Properties
Accessible surface: 457.532	Positive charged surface: 226.642	Negative charged surface: 230.89	Volume: 241.75
Hydrophobic surface: 355.819	Hydrophilic surface: 101.713

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

MMs03773403
PUBCHEM-ZINC06504311