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MMsINC code: MMs02371381

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)\C=C\C(=O)NC(C(C)C)CCc1ccccc1

InChI:

InChI=1/C16H21NO3/c1-12(2)14(17-15(18)10-11-16(19)20)9-8-13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b11-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.121 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.02666	SlogP: 2.40077	Reactive groups: 0

Topological Properties
Globularity: 0.064719	Sterimol/B1: 2.85723	Sterimol/B2: 3.11312	Sterimol/B3: 3.71321
Sterimol/B4: 7.70429	Sterimol/L: 16.5785

Surface and Volume Properties
Accessible surface: 546.891	Positive charged surface: 324.453	Negative charged surface: 222.438	Volume: 283
Hydrophobic surface: 380.82	Hydrophilic surface: 166.071

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

MMs02371383
NCID-ZINC01848500