MMsINC Database Search


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MMsINC code: MMs01521256

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1OC)C(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C20H23NO5/c1-5-25-17-9-7-15(11-18(17)24-4)20(23)26-12-19(22)21-16-8-6-13(2)10-14(16)3/h6-11H,5,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.11 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.8254	SlogP: 3.50624	Reactive groups: 0

Topological Properties
Globularity: 0.0124638	Sterimol/B1: 2.56862	Sterimol/B2: 2.74376	Sterimol/B3: 3.0697
Sterimol/B4: 8.08114	Sterimol/L: 19.9459

Surface and Volume Properties
Accessible surface: 674.132	Positive charged surface: 460.639	Negative charged surface: 213.493	Volume: 349.5
Hydrophobic surface: 559.924	Hydrophilic surface: 114.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.