MMsINC Database Search


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MMsINC code: MMs02299522

Type: Neutral
Formula: C₂₄H₁₇NO₃

SMILES:

Oc1cc2c3c(n(c2cc1)Cc1cc(ccc1)C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C24H17NO3/c1-14-5-4-6-15(11-14)13-25-20-10-9-16(26)12-19(20)21-22(25)24(28)18-8-3-2-7-17(18)23(21)27/h2-12,26H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7126 kcal/mol

Physical Properties
Molecular Weight: 367.404 g/mol	logS: -6.1017	SlogP: 4.74542	Reactive groups: 0

Topological Properties
Globularity: 0.088734	Sterimol/B1: 2.50007	Sterimol/B2: 4.37734	Sterimol/B3: 4.94517
Sterimol/B4: 8.91628	Sterimol/L: 15.7706

Surface and Volume Properties
Accessible surface: 596.857	Positive charged surface: 321.619	Negative charged surface: 269.643	Volume: 349
Hydrophobic surface: 479.048	Hydrophilic surface: 117.809

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: 0

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Ions/Tautomers related molecules: no related molecules available.