MMsINC Database Search


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MMsINC code: MMs02371295

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1C)-c1ccccc1

InChI:

InChI=1/C17H15NO2/c1-11-14(10-17(19)20)15-9-13(7-8-16(15)18-11)12-5-3-2-4-6-12/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)=54.9701 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.70587	SlogP: 2.43569	Reactive groups: 0

Topological Properties
Globularity: 0.0576457	Sterimol/B1: 2.92653	Sterimol/B2: 3.751	Sterimol/B3: 4.60705
Sterimol/B4: 5.13177	Sterimol/L: 14.6971

Surface and Volume Properties
Accessible surface: 496.312	Positive charged surface: 252.017	Negative charged surface: 233.79	Volume: 262.5
Hydrophobic surface: 388.659	Hydrophilic surface: 107.653

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:

MMs02371294
NCID-ZINC01848254