MMsINC Database Search


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MMsINC code: MMs01586389

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)N(Cc1ccc(cc1)C)C)=O

InChI:

InChI=1/C18H19NO5/c1-12-3-5-13(6-4-12)10-19(2)17(22)11-24-18(23)15-8-7-14(20)9-16(15)21/h3-9,20-21H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3352 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.35111	SlogP: 2.48802	Reactive groups: 0

Topological Properties
Globularity: 0.0593241	Sterimol/B1: 2.35316	Sterimol/B2: 2.41953	Sterimol/B3: 5.22976
Sterimol/B4: 7.90433	Sterimol/L: 17.5099

Surface and Volume Properties
Accessible surface: 603.29	Positive charged surface: 389.136	Negative charged surface: 214.154	Volume: 313.75
Hydrophobic surface: 442.395	Hydrophilic surface: 160.895

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.