MMsINC Database Search


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MMsINC code: MMs02221708

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC(=O)C(N)C(CC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO4/c1-7-2-4-8(5-3-7)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3634 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.33335	SlogP: 0.96522	Reactive groups: 0

Topological Properties
Globularity: 0.178945	Sterimol/B1: 3.55516	Sterimol/B2: 3.65008	Sterimol/B3: 4.00828
Sterimol/B4: 5.81915	Sterimol/L: 12.863

Surface and Volume Properties
Accessible surface: 442.992	Positive charged surface: 273.123	Negative charged surface: 169.869	Volume: 220.875
Hydrophobic surface: 234.532	Hydrophilic surface: 208.46

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02221709
NCID-ZINC01558794