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MMsINC code: MMs02330337

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O=C(C(CC)C(=O)Nc1ccccc1)CCC

InChI:

InChI=1/C14H19NO2/c1-3-8-13(16)12(4-2)14(17)15-11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6196 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.24158	SlogP: 3.0205	Reactive groups: 1

Topological Properties
Globularity: 0.0423625	Sterimol/B1: 2.40771	Sterimol/B2: 2.59353	Sterimol/B3: 3.52005
Sterimol/B4: 8.0089	Sterimol/L: 14.636

Surface and Volume Properties
Accessible surface: 497.425	Positive charged surface: 320.146	Negative charged surface: 177.279	Volume: 244.875
Hydrophobic surface: 403.372	Hydrophilic surface: 94.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02330340 NCID-ZINC01700600	MMs02330341 NCID-ZINC01700600	MMs02330338 NCID-ZINC01700600
MMs02330339 NCID-ZINC01700600