MMsINC Database Search


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MMsINC code: MMs01509988

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)c1[nH]c(C)c(C(=O)C)c1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1929 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.95293	SlogP: 3.66104	Reactive groups: 0

Topological Properties
Globularity: 0.0162989	Sterimol/B1: 1.969	Sterimol/B2: 2.74555	Sterimol/B3: 3.73683
Sterimol/B4: 7.12964	Sterimol/L: 21.075

Surface and Volume Properties
Accessible surface: 659.747	Positive charged surface: 398.723	Negative charged surface: 261.025	Volume: 349
Hydrophobic surface: 485.198	Hydrophilic surface: 174.549

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.