MMsINC Database Search


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MMsINC code: MMs01571710

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

O(CCC(OCC(=O)NC1CCCCCC1)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H27NO5/c1-23-16-8-10-17(11-9-16)24-13-12-19(22)25-14-18(21)20-15-6-4-2-3-5-7-15/h8-11,15H,2-7,12-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8761 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -3.93466	SlogP: 2.8463	Reactive groups: 1

Topological Properties
Globularity: 0.0167551	Sterimol/B1: 2.12391	Sterimol/B2: 3.10691	Sterimol/B3: 3.81069
Sterimol/B4: 6.02927	Sterimol/L: 23.0672

Surface and Volume Properties
Accessible surface: 669.992	Positive charged surface: 488.043	Negative charged surface: 181.949	Volume: 344.375
Hydrophobic surface: 569.378	Hydrophilic surface: 100.614

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.