MMsINC Database Search


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MMsINC code: MMs00866447

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H21NO4/c1-4-22-14(3)19(21(24)25-5-2)17-13-16(11-12-18(17)22)26-20(23)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6878 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.03239	SlogP: 4.63192	Reactive groups: 0

Topological Properties
Globularity: 0.0736817	Sterimol/B1: 2.3322	Sterimol/B2: 2.66569	Sterimol/B3: 4.84331
Sterimol/B4: 10.4658	Sterimol/L: 16.6822

Surface and Volume Properties
Accessible surface: 648.036	Positive charged surface: 385.449	Negative charged surface: 257.436	Volume: 345.875
Hydrophobic surface: 534.813	Hydrophilic surface: 113.223

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.