MMsINC Database Search


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MMsINC code: MMs01584323

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C17H17NO5/c1-22-13-6-4-5-12(9-13)10-18-16(20)11-23-17(21)14-7-2-3-8-15(14)19/h2-9,19H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7303 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.39551	SlogP: 2.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0362242	Sterimol/B1: 2.30277	Sterimol/B2: 2.96548	Sterimol/B3: 5.14732
Sterimol/B4: 5.25617	Sterimol/L: 19.6417

Surface and Volume Properties
Accessible surface: 592.112	Positive charged surface: 385.662	Negative charged surface: 206.45	Volume: 296.5
Hydrophobic surface: 450.423	Hydrophilic surface: 141.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.