MMsINC Database Search


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MMsINC code: MMs00590446

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CCC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-2-22-18(21)15-10-6-7-11-16(15)19-17(20)12-13-23-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8781 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.02255	SlogP: 3.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0243825	Sterimol/B1: 2.49734	Sterimol/B2: 2.55062	Sterimol/B3: 4.02227
Sterimol/B4: 8.63366	Sterimol/L: 18.8455

Surface and Volume Properties
Accessible surface: 608.093	Positive charged surface: 387.632	Negative charged surface: 220.46	Volume: 307.5
Hydrophobic surface: 516.51	Hydrophilic surface: 91.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.