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MMsINC code: MMs00714816

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C14H19NO3/c16-13(9-4-10-14(17)18)15-11-5-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4829 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.7557	SlogP: 1.99027	Reactive groups: 0

Topological Properties
Globularity: 0.0406318	Sterimol/B1: 2.097	Sterimol/B2: 3.6166	Sterimol/B3: 3.62702
Sterimol/B4: 4.31192	Sterimol/L: 19.2137

Surface and Volume Properties
Accessible surface: 530.508	Positive charged surface: 352.034	Negative charged surface: 178.474	Volume: 253.75
Hydrophobic surface: 383.738	Hydrophilic surface: 146.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00714817
CHEMBRIDGE-ZINC02745377