MMsINC Database Search


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MMsINC code: MMs01467499

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C20H23NO5/c1-6-25-20(24)17-12(3)16(13(4)21-17)19(23)26-14(5)18(22)15-9-7-11(2)8-10-15/h7-10,14,21H,6H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2823 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.44593	SlogP: 3.54486	Reactive groups: 0

Topological Properties
Globularity: 0.0331591	Sterimol/B1: 3.20002	Sterimol/B2: 3.29201	Sterimol/B3: 4.02675
Sterimol/B4: 6.09526	Sterimol/L: 21.1822

Surface and Volume Properties
Accessible surface: 664.871	Positive charged surface: 396.99	Negative charged surface: 267.881	Volume: 348.25
Hydrophobic surface: 497.548	Hydrophilic surface: 167.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.