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MMsINC code: MMs02792197

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CCc1cc(ccc1)-c1ccccc1NC

InChI:

InChI=1/C16H17NO2/c1-17-15-8-3-2-7-14(15)13-6-4-5-12(11-13)9-10-16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9478 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.52051	SlogP: 3.41247	Reactive groups: 0

Topological Properties
Globularity: 0.135212	Sterimol/B1: 2.52956	Sterimol/B2: 2.61778	Sterimol/B3: 5.2473
Sterimol/B4: 7.13892	Sterimol/L: 14.2721

Surface and Volume Properties
Accessible surface: 510.759	Positive charged surface: 325.876	Negative charged surface: 179.942	Volume: 260.375
Hydrophobic surface: 403.147	Hydrophilic surface: 107.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02792198
PUBCHEM-ZINC01258963