MMsINC Database Search


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MMsINC code: MMs00578778

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCOc2cc(NC(=O)c3ccc(OC)cc3)c(cc12)C(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.01 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.37066	SlogP: 3.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0397211	Sterimol/B1: 2.38766	Sterimol/B2: 2.43691	Sterimol/B3: 4.20152
Sterimol/B4: 9.72422	Sterimol/L: 18.1223

Surface and Volume Properties
Accessible surface: 619.142	Positive charged surface: 438.423	Negative charged surface: 180.719	Volume: 335.5
Hydrophobic surface: 501.961	Hydrophilic surface: 117.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.