MMsINC Database Search


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MMsINC code: MMs02267831

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(CCc1ccccc1)c1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C15H15NO3/c16-14-7-6-12(10-13(14)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3899 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.95491	SlogP: 2.58847	Reactive groups: 0

Topological Properties
Globularity: 0.0491183	Sterimol/B1: 3.58412	Sterimol/B2: 3.61624	Sterimol/B3: 3.63258
Sterimol/B4: 4.78557	Sterimol/L: 16.1343

Surface and Volume Properties
Accessible surface: 496.694	Positive charged surface: 305.587	Negative charged surface: 191.106	Volume: 250.5
Hydrophobic surface: 354.726	Hydrophilic surface: 141.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02267832
NCID-ZINC01619257