MMsINC Database Search


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MMsINC code: MMs02676536

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)Cc1ccccc1Nc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,15H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8254 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.03607	SlogP: 3.05727	Reactive groups: 0

Topological Properties
Globularity: 0.115181	Sterimol/B1: 3.22475	Sterimol/B2: 3.54412	Sterimol/B3: 4.74952
Sterimol/B4: 5.3692	Sterimol/L: 12.2683

Surface and Volume Properties
Accessible surface: 443.181	Positive charged surface: 255.471	Negative charged surface: 187.71	Volume: 222.875
Hydrophobic surface: 345.223	Hydrophilic surface: 97.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02676537
PUBCHEM-ZINC00403523