MMsINC Database Search


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MMsINC code: MMs00715020

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C15H19NO4/c1-2-9-20-15(18)11-5-7-12(8-6-11)16-14(17)13-4-3-10-19-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4707 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.1927	SlogP: 2.3709	Reactive groups: 0

Topological Properties
Globularity: 0.0191163	Sterimol/B1: 2.90628	Sterimol/B2: 2.97786	Sterimol/B3: 3.27408
Sterimol/B4: 4.68582	Sterimol/L: 18.8056

Surface and Volume Properties
Accessible surface: 550.085	Positive charged surface: 382.71	Negative charged surface: 167.375	Volume: 271.75
Hydrophobic surface: 435.757	Hydrophilic surface: 114.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.