MMsINC Database Search


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MMsINC code: MMs02517426

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)C1C(C(OC)=O)C(c2c(c3[nH]c4c(c3cc2)cccc4)C1C)C)C

InChI:

InChI=1/C22H23NO4/c1-11-13-9-10-15-14-7-5-6-8-16(14)23-20(15)17(13)12(2)19(22(25)27-4)18(11)21(24)26-3/h5-12,18-19,23H,1-4H3/t11-,12-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.313 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.1001	SlogP: 4.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0286022	Sterimol/B1: 2.32723	Sterimol/B2: 2.53132	Sterimol/B3: 3.47668
Sterimol/B4: 9.63692	Sterimol/L: 16.7948

Surface and Volume Properties
Accessible surface: 596.915	Positive charged surface: 400.794	Negative charged surface: 185.039	Volume: 347.625
Hydrophobic surface: 519.398	Hydrophilic surface: 77.517

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

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.