MMsINC Database Search


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MMsINC code: MMs00672390

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21NO4/c1-14(2)15-8-10-16(11-9-15)26-13-20(23)22-12-18(21(24)25-3)17-6-4-5-7-19(17)22/h4-12,14H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2611 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.68691	SlogP: 4.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0203685	Sterimol/B1: 2.37342	Sterimol/B2: 4.87452	Sterimol/B3: 5.92679
Sterimol/B4: 6.36852	Sterimol/L: 18.1098

Surface and Volume Properties
Accessible surface: 642.292	Positive charged surface: 395.26	Negative charged surface: 241.226	Volume: 344.875
Hydrophobic surface: 513.3	Hydrophilic surface: 128.992

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.