MMsINC Database Search


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MMsINC code: MMs02310830

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])C(CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-15(18)14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-16-13/h1-8,11,14H,9-10H2,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8151 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -2.47668	SlogP: 1.54787	Reactive groups: 0

Topological Properties
Globularity: 0.147796	Sterimol/B1: 2.11654	Sterimol/B2: 3.54035	Sterimol/B3: 4.1724
Sterimol/B4: 6.50332	Sterimol/L: 14.1423

Surface and Volume Properties
Accessible surface: 478.419	Positive charged surface: 270.968	Negative charged surface: 207.451	Volume: 242.625
Hydrophobic surface: 393.573	Hydrophilic surface: 84.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02310829
NCID-ZINC01675486