MMsINC Database Search


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MMsINC code: MMs02885751

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(O)cc3)c(C(OCC)=O)c2CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.803 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.8204	SlogP: 4.47387	Reactive groups: 0

Topological Properties
Globularity: 0.099619	Sterimol/B1: 2.00399	Sterimol/B2: 2.45338	Sterimol/B3: 5.26208
Sterimol/B4: 10.6916	Sterimol/L: 17.2238

Surface and Volume Properties
Accessible surface: 634.086	Positive charged surface: 423.087	Negative charged surface: 205.79	Volume: 348.125
Hydrophobic surface: 495.089	Hydrophilic surface: 138.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.