MMsINC Database Search


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MMsINC code: MMs01580345

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1ccc(cc1)C(OCc1cc(ccc1)C#N)=O

InChI:

InChI=1/C15H11NO3/c16-9-11-2-1-3-12(8-11)10-19-15(18)13-4-6-14(17)7-5-13/h1-8,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8436 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.52349	SlogP: 2.88728	Reactive groups: 0

Topological Properties
Globularity: 0.0877605	Sterimol/B1: 2.48778	Sterimol/B2: 3.88641	Sterimol/B3: 4.51265
Sterimol/B4: 6.30689	Sterimol/L: 15.0249

Surface and Volume Properties
Accessible surface: 496.803	Positive charged surface: 269.359	Negative charged surface: 227.445	Volume: 239.875
Hydrophobic surface: 324.148	Hydrophilic surface: 172.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.