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MMsINC code: MMs00888713

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CCC(=O)N(C(C)C1CC1)c1ccccc1

InChI:

InChI=1/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0295 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.19658	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.112434	Sterimol/B1: 2.29367	Sterimol/B2: 4.09212	Sterimol/B3: 5.7324
Sterimol/B4: 6.85048	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 488.815	Positive charged surface: 299.695	Negative charged surface: 189.12	Volume: 260.875
Hydrophobic surface: 317.19	Hydrophilic surface: 171.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00888714
CHEMDIV-ZINC02897133