MMsINC Database Search


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MMsINC code: MMs03258074

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H23NO4/c1-4-23(5-2)18-9-7-16(8-10-18)22(25)26-14-17-13-21(24)27-20-12-15(3)6-11-19(17)20/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8013 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.01241	SlogP: 4.00062	Reactive groups: 0

Topological Properties
Globularity: 0.0165644	Sterimol/B1: 2.09186	Sterimol/B2: 3.20973	Sterimol/B3: 4.42282
Sterimol/B4: 6.71027	Sterimol/L: 20.0459

Surface and Volume Properties
Accessible surface: 662.171	Positive charged surface: 391.88	Negative charged surface: 270.29	Volume: 360.625
Hydrophobic surface: 495.44	Hydrophilic surface: 166.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.