MMsINC Database Search


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MMsINC code: MMs02374116

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)C(O)CC

InChI:

InChI=1/C16H17NO2/c1-2-15(18)12-7-9-14(10-8-12)17-11-13-5-3-4-6-16(13)19/h3-11,15,18-19H,2H2,1H3/b17-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6101 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.24767	SlogP: 3.6817	Reactive groups: 0

Topological Properties
Globularity: 0.0346233	Sterimol/B1: 2.38791	Sterimol/B2: 3.48812	Sterimol/B3: 4.21028
Sterimol/B4: 4.33297	Sterimol/L: 17.1372

Surface and Volume Properties
Accessible surface: 508.893	Positive charged surface: 317.801	Negative charged surface: 191.092	Volume: 262.125
Hydrophobic surface: 399.416	Hydrophilic surface: 109.477

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: no related molecules available.