MMsINC Database Search


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MMsINC code: MMs03070478

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H15NO2/c1-11-6-8-12(9-7-11)17-14(10-16(19)20)13-4-2-3-5-15(13)18-17/h2-9,18H,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1072 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.8352	SlogP: 2.43569	Reactive groups: 0

Topological Properties
Globularity: 0.0472484	Sterimol/B1: 2.88484	Sterimol/B2: 3.25358	Sterimol/B3: 4.30544
Sterimol/B4: 5.76287	Sterimol/L: 14.875

Surface and Volume Properties
Accessible surface: 491.887	Positive charged surface: 257.799	Negative charged surface: 229.238	Volume: 262.875
Hydrophobic surface: 397.503	Hydrophilic surface: 94.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070477
PUBCHEM-ZINC03752837