MMsINC Database Search


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MMsINC code: MMs01655505

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O1CCOC=C1C(OCC(=O)c1ccc(cc1)CCCNC(=O)C)=O

InChI:

InChI=1/C18H21NO6/c1-13(20)19-8-2-3-14-4-6-15(7-5-14)16(21)11-25-18(22)17-12-23-9-10-24-17/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1279 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -3.04337	SlogP: 1.36937	Reactive groups: 0

Topological Properties
Globularity: 0.0283692	Sterimol/B1: 2.47541	Sterimol/B2: 2.55014	Sterimol/B3: 4.6203
Sterimol/B4: 5.9575	Sterimol/L: 22.8048

Surface and Volume Properties
Accessible surface: 650.026	Positive charged surface: 422.337	Negative charged surface: 227.688	Volume: 325.75
Hydrophobic surface: 495.261	Hydrophilic surface: 154.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.