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MMsINC code: MMs02310829

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7631 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.21623	SlogP: 2.88257	Reactive groups: 0

Topological Properties
Globularity: 0.139448	Sterimol/B1: 2.17601	Sterimol/B2: 3.39304	Sterimol/B3: 3.74209
Sterimol/B4: 6.19878	Sterimol/L: 14.1346

Surface and Volume Properties
Accessible surface: 480.229	Positive charged surface: 298.503	Negative charged surface: 181.726	Volume: 241.125
Hydrophobic surface: 394.709	Hydrophilic surface: 85.52

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

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Ions/Tautomers related molecules

MMs02310830
NCID-ZINC01675486