MMsINC Database Search


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MMsINC code: MMs00530438

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CCC)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C14H19NO4/c1-2-10-19-12-7-4-3-6-11(12)14(18)15-9-5-8-13(16)17/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3607 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.1899	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0144733	Sterimol/B1: 2.37835	Sterimol/B2: 2.38172	Sterimol/B3: 2.55663
Sterimol/B4: 8.40791	Sterimol/L: 17.3337

Surface and Volume Properties
Accessible surface: 542.449	Positive charged surface: 368.177	Negative charged surface: 174.271	Volume: 260
Hydrophobic surface: 382.718	Hydrophilic surface: 159.731

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

MMs00530439
CHEMBLOCK-ZINC02193331