MMsINC Database Search


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MMsINC code: MMs03070476

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccccc1C)cccc2

InChI:

InChI=1/C17H15NO2/c1-11-6-2-3-7-12(11)17-14(10-16(19)20)13-8-4-5-9-15(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)=53.1158 kcal/mol

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

Topological Properties
Globularity: 0.112713	Sterimol/B1: 2.20352	Sterimol/B2: 2.26956	Sterimol/B3: 4.49
Sterimol/B4: 7.6774	Sterimol/L: 13.9355

Surface and Volume Properties
Accessible surface: 478.183	Positive charged surface: 250.552	Negative charged surface: 223.673	Volume: 261.75
Hydrophobic surface: 391.108	Hydrophilic surface: 87.075

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:

MMs03070475
PUBCHEM-ZINC03752835