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MMsINC code: MMs02239761

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)C1CC=C(CNC1)c1ccccc1)C

InChI:

InChI=1/C14H17NO2/c1-17-14(16)13-8-7-12(9-15-10-13)11-5-3-2-4-6-11/h2-7,13,15H,8-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8329 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -1.8362	SlogP: 1.8525	Reactive groups: 0

Topological Properties
Globularity: 0.084394	Sterimol/B1: 2.48538	Sterimol/B2: 2.97985	Sterimol/B3: 3.47299
Sterimol/B4: 5.24994	Sterimol/L: 14.9109

Surface and Volume Properties
Accessible surface: 469.476	Positive charged surface: 337.653	Negative charged surface: 131.823	Volume: 237.75
Hydrophobic surface: 389.422	Hydrophilic surface: 80.054

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

MMs02239762
NCID-ZINC01582800