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MMsINC code: MMs00629189

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C15H21NO3/c1-3-11(2)12-7-9-13(10-8-12)16-14(17)5-4-6-15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5433 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.568	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0359324	Sterimol/B1: 2.47733	Sterimol/B2: 2.62126	Sterimol/B3: 4.40288
Sterimol/B4: 5.27864	Sterimol/L: 18.3969

Surface and Volume Properties
Accessible surface: 537.815	Positive charged surface: 364.923	Negative charged surface: 172.892	Volume: 268.625
Hydrophobic surface: 353.722	Hydrophilic surface: 184.093

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

MMs00629190
CHEMBRIDGE-ZINC00475978