MMsINC Database Search


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MMsINC code: MMs01521797

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(=O)CCN1C(=O)C2C(CCCC2)C1=O)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C20H23NO5/c1-2-17(22)13-7-9-14(10-8-13)26-18(23)11-12-21-19(24)15-5-3-4-6-16(15)20(21)25/h7-10,15-16H,2-6,11-12H2,1H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4399 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.82551	SlogP: 2.75	Reactive groups: 0

Topological Properties
Globularity: 0.0290684	Sterimol/B1: 2.63442	Sterimol/B2: 3.94378	Sterimol/B3: 4.23561
Sterimol/B4: 4.34646	Sterimol/L: 20.7892

Surface and Volume Properties
Accessible surface: 634.734	Positive charged surface: 409.29	Negative charged surface: 225.444	Volume: 338.375
Hydrophobic surface: 485.305	Hydrophilic surface: 149.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.