MMsINC Database Search


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MMsINC code: MMs01492681

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

Oc1cc(O)ccc1C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C15H11NO4/c16-8-10-1-3-11(4-2-10)9-20-15(19)13-6-5-12(17)7-14(13)18/h1-7,17-18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1736 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -3.16154	SlogP: 2.59288	Reactive groups: 0

Topological Properties
Globularity: 0.0587294	Sterimol/B1: 2.51925	Sterimol/B2: 3.63274	Sterimol/B3: 4.82874
Sterimol/B4: 4.89992	Sterimol/L: 16.4368

Surface and Volume Properties
Accessible surface: 506.093	Positive charged surface: 284.776	Negative charged surface: 221.317	Volume: 245.25
Hydrophobic surface: 297.675	Hydrophilic surface: 208.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.