MMsINC Database Search


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MMsINC code: MMs02290271

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1cc(ccc1O)CCC(=O)NCCc1cc(O)cc(O)c1

InChI:

InChI=1/C17H19NO5/c19-13-7-12(8-14(20)10-13)5-6-18-17(23)4-2-11-1-3-15(21)16(22)9-11/h1,3,7-10,19-22H,2,4-6H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7992 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -1.85597	SlogP: 1.80044	Reactive groups: 0

Topological Properties
Globularity: 0.0232455	Sterimol/B1: 2.70408	Sterimol/B2: 3.10299	Sterimol/B3: 3.42694
Sterimol/B4: 5.60756	Sterimol/L: 19.543

Surface and Volume Properties
Accessible surface: 599.205	Positive charged surface: 389.561	Negative charged surface: 209.644	Volume: 296.125
Hydrophobic surface: 349.689	Hydrophilic surface: 249.516

Pharmacophoric Properties
Hydrogen bond donors: 5	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.