MMsINC Database Search


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MMsINC code: MMs00793944

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5442 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.5435	SlogP: 3.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0236579	Sterimol/B1: 2.51383	Sterimol/B2: 4.36293	Sterimol/B3: 4.40484
Sterimol/B4: 5.41016	Sterimol/L: 18.9298

Surface and Volume Properties
Accessible surface: 596.062	Positive charged surface: 372.189	Negative charged surface: 223.873	Volume: 310
Hydrophobic surface: 375.491	Hydrophilic surface: 220.571

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00793945
CHEMBRIDGE-ZINC04825610