MMsINC Database Search


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MMsINC code: MMs00685797

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)C)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C21H21NO4/c1-13(23)22-21(15-9-11-18(25-2)19(12-15)26-3)20-16-7-5-4-6-14(16)8-10-17(20)24/h4-12,21,24H,1-3H3,(H,22,23)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.516 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.92296	SlogP: 3.8836	Reactive groups: 0

Topological Properties
Globularity: 0.307302	Sterimol/B1: 2.0026	Sterimol/B2: 2.35621	Sterimol/B3: 7.04209
Sterimol/B4: 10.1313	Sterimol/L: 14.2443

Surface and Volume Properties
Accessible surface: 590.982	Positive charged surface: 397.214	Negative charged surface: 186.868	Volume: 338.375
Hydrophobic surface: 513.989	Hydrophilic surface: 76.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.