MMsINC Database Search


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MMsINC code: MMs02599912

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(CC(OCC(=O)Nc1ccc(OCC)cc1)=O)c1ccccc1OCC

InChI:

InChI=1/C20H23NO6/c1-3-24-16-11-9-15(10-12-16)21-19(22)13-27-20(23)14-26-18-8-6-5-7-17(18)25-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.362 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.59504	SlogP: 3.0447	Reactive groups: 1

Topological Properties
Globularity: 0.00845565	Sterimol/B1: 2.72718	Sterimol/B2: 3.08325	Sterimol/B3: 4.92836
Sterimol/B4: 5.6649	Sterimol/L: 23.2589

Surface and Volume Properties
Accessible surface: 717.12	Positive charged surface: 478.63	Negative charged surface: 238.49	Volume: 356.75
Hydrophobic surface: 559.513	Hydrophilic surface: 157.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.