MMsINC Database Search


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MMsINC code: MMs01465256

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O=C1N(C(C(OCc2c3c(ccc2)cccc3)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H17NO4/c1-14(23-20(24)18-11-4-5-12-19(18)21(23)25)22(26)27-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,14H,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0554 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.31589	SlogP: 3.8341	Reactive groups: 0

Topological Properties
Globularity: 0.037458	Sterimol/B1: 2.42342	Sterimol/B2: 2.54157	Sterimol/B3: 4.95639
Sterimol/B4: 7.50659	Sterimol/L: 18.7763

Surface and Volume Properties
Accessible surface: 612.085	Positive charged surface: 316.06	Negative charged surface: 284.954	Volume: 336.375
Hydrophobic surface: 499.699	Hydrophilic surface: 112.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.