MMsINC Database Search


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MMsINC code: MMs02254177

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(Cc1[n+]([O-])c(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-11-6-8-13(9-7-11)15(17)10-14-5-3-4-12(2)16(14)18/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5117 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.53454	SlogP: 2.36221	Reactive groups: 0

Topological Properties
Globularity: 0.072006	Sterimol/B1: 3.47727	Sterimol/B2: 3.717	Sterimol/B3: 3.90232
Sterimol/B4: 4.65353	Sterimol/L: 15.115

Surface and Volume Properties
Accessible surface: 481.91	Positive charged surface: 261.086	Negative charged surface: 220.824	Volume: 242.75
Hydrophobic surface: 429.368	Hydrophilic surface: 52.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.