MMsINC Database Search


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MMsINC code: MMs02454481

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

Oc1c2c(c(O)c(C)c1Cc1cc(ccc1)C#N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C23H15NO4/c1-12-17(10-13-5-4-6-14(9-13)11-24)23(28)19-18(20(12)25)21(26)15-7-2-3-8-16(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)=118.513 kcal/mol

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

Topological Properties
Globularity: 0.0982258	Sterimol/B1: 2.59476	Sterimol/B2: 3.1253	Sterimol/B3: 5.2737
Sterimol/B4: 7.57973	Sterimol/L: 16.8741

Surface and Volume Properties
Accessible surface: 583.644	Positive charged surface: 321.057	Negative charged surface: 262.587	Volume: 340.625
Hydrophobic surface: 385.85	Hydrophilic surface: 197.794

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.