MMsINC Database Search


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MMsINC code: MMs01702550

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)N(C)C)c1ccccc1)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-22(2)20(24)19(14-8-4-3-5-9-14)26-21(25)17-12-15-10-6-7-11-16(15)13-18(17)23/h3-13,19,23H,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.487 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.11702	SlogP: 3.6272	Reactive groups: 0

Topological Properties
Globularity: 0.0899049	Sterimol/B1: 2.13274	Sterimol/B2: 2.37645	Sterimol/B3: 5.72142
Sterimol/B4: 8.46102	Sterimol/L: 15.8904

Surface and Volume Properties
Accessible surface: 605.634	Positive charged surface: 372.475	Negative charged surface: 223.839	Volume: 336
Hydrophobic surface: 518.042	Hydrophilic surface: 87.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.