MMsINC Database Search


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MMsINC code: MMs02275636

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(C)C)c2ccccc2)C1=O

InChI:

InChI=1/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.461 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.15168	SlogP: 3.4253	Reactive groups: 0

Topological Properties
Globularity: 0.172095	Sterimol/B1: 2.43361	Sterimol/B2: 3.96264	Sterimol/B3: 4.32455
Sterimol/B4: 9.35144	Sterimol/L: 15.2848

Surface and Volume Properties
Accessible surface: 593.333	Positive charged surface: 378.981	Negative charged surface: 214.352	Volume: 352.5
Hydrophobic surface: 507.62	Hydrophilic surface: 85.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02275637
NCID-ZINC01630416