MMsINC Database Search


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MMsINC code: MMs02616923

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CC(N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-14(11-15(18)19)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,16H,11,17H2,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.436 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.63149	SlogP: 2.6205	Reactive groups: 0

Topological Properties
Globularity: 0.276608	Sterimol/B1: 3.49562	Sterimol/B2: 4.31656	Sterimol/B3: 4.64577
Sterimol/B4: 6.1146	Sterimol/L: 12.6377

Surface and Volume Properties
Accessible surface: 480.708	Positive charged surface: 282.235	Negative charged surface: 198.473	Volume: 257.375
Hydrophobic surface: 347.731	Hydrophilic surface: 132.977

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: no related molecules available.