MMsINC Database Search


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MMsINC code: MMs01038534

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)COc1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C20H21NO5/c1-13-8-14(2)10-15(9-13)25-12-19(22)21-11-18(20(23)24-3)26-17-7-5-4-6-16(17)21/h4-10,18H,11-12H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.236 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.88093	SlogP: 2.64944	Reactive groups: 0

Topological Properties
Globularity: 0.0180325	Sterimol/B1: 2.41759	Sterimol/B2: 3.46334	Sterimol/B3: 4.44237
Sterimol/B4: 8.77599	Sterimol/L: 16.7574

Surface and Volume Properties
Accessible surface: 644.103	Positive charged surface: 418.171	Negative charged surface: 225.932	Volume: 337.875
Hydrophobic surface: 562.625	Hydrophilic surface: 81.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.