MMsINC Database Search


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MMsINC code: MMs02676098

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O=C1CCC(CC1)C(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C15H17NO4/c17-12-8-6-10(7-9-12)13(15(19)20)16-14(18)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H,16,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0927 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.25075	SlogP: 1.6289	Reactive groups: 0

Topological Properties
Globularity: 0.0741586	Sterimol/B1: 2.90736	Sterimol/B2: 3.51232	Sterimol/B3: 3.69573
Sterimol/B4: 6.0485	Sterimol/L: 14.6565

Surface and Volume Properties
Accessible surface: 496.327	Positive charged surface: 287.81	Negative charged surface: 208.517	Volume: 258.625
Hydrophobic surface: 345.243	Hydrophilic surface: 151.084

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02676099
PUBCHEM-ZINC00402119