MMsINC Database Search


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MMsINC code: MMs01619292

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(CCC(OCC(=O)N(C)C1CCCCC1)=O)c1ccccc1

InChI:

InChI=1/C18H25NO4/c1-19(15-8-4-2-5-9-15)17(20)14-23-18(21)12-13-22-16-10-6-3-7-11-16/h3,6-7,10-11,15H,2,4-5,8-9,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.712 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.26307	SlogP: 2.7898	Reactive groups: 1

Topological Properties
Globularity: 0.0243146	Sterimol/B1: 2.07444	Sterimol/B2: 3.62339	Sterimol/B3: 3.62523
Sterimol/B4: 5.79793	Sterimol/L: 21.2891

Surface and Volume Properties
Accessible surface: 625.632	Positive charged surface: 437.258	Negative charged surface: 188.373	Volume: 322.625
Hydrophobic surface: 547.195	Hydrophilic surface: 78.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.