MMsINC Database Search


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MMsINC code: MMs00060108

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H27NO5/c1-4-23-16-8-7-15(13-17(16)24-5-2)18(21)20-11-9-14(10-12-20)19(22)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1492 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -3.22444	SlogP: 2.8993	Reactive groups: 0

Topological Properties
Globularity: 0.128809	Sterimol/B1: 2.50647	Sterimol/B2: 4.53551	Sterimol/B3: 4.78694
Sterimol/B4: 8.89266	Sterimol/L: 17.3385

Surface and Volume Properties
Accessible surface: 664.602	Positive charged surface: 492.42	Negative charged surface: 172.182	Volume: 348.25
Hydrophobic surface: 517.159	Hydrophilic surface: 147.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.