MMsINC Database Search


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MMsINC code: MMs01317268

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

O(CC)c1cccc(\C=C(/C#N)\C(OCCOC)=O)c1O

InChI:

InChI=1/C15H17NO5/c1-3-20-13-6-4-5-11(14(13)17)9-12(10-16)15(18)21-8-7-19-2/h4-6,9,17H,3,7-8H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9188 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.81767	SlogP: 1.88748	Reactive groups: 0

Topological Properties
Globularity: 0.0355949	Sterimol/B1: 2.90871	Sterimol/B2: 3.481	Sterimol/B3: 4.16578
Sterimol/B4: 4.83922	Sterimol/L: 19.1085

Surface and Volume Properties
Accessible surface: 578.871	Positive charged surface: 407.668	Negative charged surface: 171.204	Volume: 278.125
Hydrophobic surface: 402.495	Hydrophilic surface: 176.376

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.