MMsINC Database Search


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MMsINC code: MMs00446935

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OC1CC2N(C(C1)CC2)C=O)=O

InChI:

InChI=1/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5973 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.93499	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.0554831	Sterimol/B1: 1.97653	Sterimol/B2: 3.59931	Sterimol/B3: 3.94621
Sterimol/B4: 7.55838	Sterimol/L: 16.1084

Surface and Volume Properties
Accessible surface: 571.966	Positive charged surface: 430.12	Negative charged surface: 141.846	Volume: 300.375
Hydrophobic surface: 466.455	Hydrophilic surface: 105.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.