MMsINC Database Search


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MMsINC code: MMs00019753

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1407 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.05006	SlogP: 2.1386	Reactive groups: 0

Topological Properties
Globularity: 0.084783	Sterimol/B1: 3.55131	Sterimol/B2: 3.7675	Sterimol/B3: 3.94097
Sterimol/B4: 4.99369	Sterimol/L: 14.2594

Surface and Volume Properties
Accessible surface: 486.797	Positive charged surface: 316.614	Negative charged surface: 170.182	Volume: 234.5
Hydrophobic surface: 374.495	Hydrophilic surface: 112.302

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

MMs00019754
ALFAAESAR-ZINC00130672