MMsINC Database Search


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MMsINC code: MMs02791728

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)Cc1ccccc1-c1ccccc1NC

InChI:

InChI=1/C15H15NO2/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8098 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.63859	SlogP: 3.02237	Reactive groups: 0

Topological Properties
Globularity: 0.475256	Sterimol/B1: 2.42972	Sterimol/B2: 2.97303	Sterimol/B3: 6.83497
Sterimol/B4: 7.43354	Sterimol/L: 11.8877

Surface and Volume Properties
Accessible surface: 460.283	Positive charged surface: 297.778	Negative charged surface: 161.95	Volume: 240.875
Hydrophobic surface: 368.788	Hydrophilic surface: 91.495

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

MMs02791729
PUBCHEM-ZINC01257538