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MMsINC code: MMs01736367

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)C(CC)CC

InChI:

InChI=1/C13H17NO3/c1-3-9(4-2)12(15)14-11-8-6-5-7-10(11)13(16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1127 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.99771	SlogP: 2.7595	Reactive groups: 0

Topological Properties
Globularity: 0.0418884	Sterimol/B1: 2.84869	Sterimol/B2: 2.94243	Sterimol/B3: 3.18665
Sterimol/B4: 6.65678	Sterimol/L: 12.5529

Surface and Volume Properties
Accessible surface: 460.368	Positive charged surface: 297.508	Negative charged surface: 162.86	Volume: 231.625
Hydrophobic surface: 310.685	Hydrophilic surface: 149.683

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

MMs01736368
IBS-ZINC00459799