MMsINC Database Search


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MMsINC code: MMs00864870

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

o1cccc1C(Oc1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C20H21NO5/c1-5-24-20(23)18-13(4)21(12(2)3)16-9-8-14(11-15(16)18)26-19(22)17-7-6-10-25-17/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0597 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.11117	SlogP: 4.61502	Reactive groups: 0

Topological Properties
Globularity: 0.0806881	Sterimol/B1: 2.53479	Sterimol/B2: 2.55072	Sterimol/B3: 4.69563
Sterimol/B4: 11.2969	Sterimol/L: 15.9884

Surface and Volume Properties
Accessible surface: 638.958	Positive charged surface: 367.557	Negative charged surface: 266.29	Volume: 342.625
Hydrophobic surface: 494.247	Hydrophilic surface: 144.711

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.