MMsINC Database Search


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MMsINC code: MMs02454348

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

Oc1c2c(c(O)c(C)c1Cc1ccc(cc1)C#N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C23H15NO4/c1-12-17(10-13-6-8-14(11-24)9-7-13)23(28)19-18(20(12)25)21(26)15-4-2-3-5-16(15)22(19)27/h2-9,25,28H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.862 kcal/mol

Physical Properties
Molecular Weight: 369.376 g/mol	logS: -5.47543	SlogP: 3.64407	Reactive groups: 0

Topological Properties
Globularity: 0.109095	Sterimol/B1: 2.47443	Sterimol/B2: 3.41763	Sterimol/B3: 5.731
Sterimol/B4: 7.59074	Sterimol/L: 16.9361

Surface and Volume Properties
Accessible surface: 584.588	Positive charged surface: 323.838	Negative charged surface: 260.75	Volume: 339.5
Hydrophobic surface: 386.818	Hydrophilic surface: 197.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.