MMsINC Database Search


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MMsINC code: MMs01440551

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(OCC(=O)Nc1ccccc1OCC)=O)c1ccccc1C

InChI:

InChI=1/C19H21NO5/c1-3-23-17-11-7-5-9-15(17)20-18(21)12-25-19(22)13-24-16-10-6-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.5 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.37792	SlogP: 2.95442	Reactive groups: 1

Topological Properties
Globularity: 0.0128052	Sterimol/B1: 1.969	Sterimol/B2: 2.30921	Sterimol/B3: 3.74508
Sterimol/B4: 8.59087	Sterimol/L: 19.8087

Surface and Volume Properties
Accessible surface: 662.898	Positive charged surface: 429.675	Negative charged surface: 233.223	Volume: 331.375
Hydrophobic surface: 544.86	Hydrophilic surface: 118.038

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.