MMsINC Database Search


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MMsINC code: MMs01759535

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H23NO4/c1-5-25-17-11-12-19-18(13-17)20(21(23)26-6-2)14(3)22(19)15-7-9-16(24-4)10-8-15/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.773 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.84295	SlogP: 4.52292	Reactive groups: 0

Topological Properties
Globularity: 0.0575786	Sterimol/B1: 2.53753	Sterimol/B2: 3.62434	Sterimol/B3: 3.94694
Sterimol/B4: 12.0447	Sterimol/L: 16.2674

Surface and Volume Properties
Accessible surface: 661.164	Positive charged surface: 439.55	Negative charged surface: 215.923	Volume: 349.625
Hydrophobic surface: 560.321	Hydrophilic surface: 100.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.