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MMsINC code: MMs00001934

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)C(N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5517 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.47202	SlogP: 2.5335	Reactive groups: 0

Topological Properties
Globularity: 0.0633849	Sterimol/B1: 3.58436	Sterimol/B2: 3.63081	Sterimol/B3: 3.64839
Sterimol/B4: 3.80324	Sterimol/L: 13.856

Surface and Volume Properties
Accessible surface: 447.236	Positive charged surface: 228.978	Negative charged surface: 207.186	Volume: 221.375
Hydrophobic surface: 304.729	Hydrophilic surface: 142.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00001935
ACDBLOCKS-ZINC04204138