MMsINC Database Search


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MMsINC code: MMs01330850

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(Cc1ccc(cc1)C#N)c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-22-17(20)14-7-15(18(21)23-2)9-16(8-14)24-11-13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8673 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.31755	SlogP: 2.97688	Reactive groups: 0

Topological Properties
Globularity: 0.0508582	Sterimol/B1: 2.21166	Sterimol/B2: 3.62971	Sterimol/B3: 3.63014
Sterimol/B4: 12.0351	Sterimol/L: 16.83

Surface and Volume Properties
Accessible surface: 609.39	Positive charged surface: 394.94	Negative charged surface: 214.45	Volume: 304.125
Hydrophobic surface: 440.119	Hydrophilic surface: 169.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.