MMsINC Database Search


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MMsINC code: MMs00400803

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

o1c(ccc1\C=C(/C#N)\C(OCC)=O)-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-3-23-18(21)14(11-19)10-15-7-8-16(24-15)12-5-4-6-13(9-12)17(20)22-2/h4-10H,3H2,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1775 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -5.51508	SlogP: 3.20328	Reactive groups: 0

Topological Properties
Globularity: 0.0921064	Sterimol/B1: 2.00574	Sterimol/B2: 2.19406	Sterimol/B3: 5.46952
Sterimol/B4: 8.33045	Sterimol/L: 15.8307

Surface and Volume Properties
Accessible surface: 568.898	Positive charged surface: 340.084	Negative charged surface: 228.813	Volume: 306
Hydrophobic surface: 409.734	Hydrophilic surface: 159.164

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.