MMsINC Database Search


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MMsINC code: MMs02229091

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCCC

InChI:

InChI=1/C13H17NO3/c1-2-3-9-11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.934 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.08627	SlogP: 2.0598	Reactive groups: 0

Topological Properties
Globularity: 0.095421	Sterimol/B1: 2.09947	Sterimol/B2: 2.87984	Sterimol/B3: 3.99091
Sterimol/B4: 8.55708	Sterimol/L: 13.343

Surface and Volume Properties
Accessible surface: 485.168	Positive charged surface: 295.876	Negative charged surface: 189.292	Volume: 235.75
Hydrophobic surface: 343.421	Hydrophilic surface: 141.747

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

MMs02229092
NCID-ZINC01568157