MMsINC Database Search


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MMsINC code: MMs01902018

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

Oc1ccc(cc1)\C=C/1\C(C(OC)=O)=C(N(CCCOC)C\1=O)C

InChI:

InChI=1/C18H21NO5/c1-12-16(18(22)24-3)15(11-13-5-7-14(20)8-6-13)17(21)19(12)9-4-10-23-2/h5-8,11,20H,4,9-10H2,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3625 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.06822	SlogP: 2.1013	Reactive groups: 0

Topological Properties
Globularity: 0.0593542	Sterimol/B1: 2.46062	Sterimol/B2: 3.29	Sterimol/B3: 4.97181
Sterimol/B4: 6.5639	Sterimol/L: 17.667

Surface and Volume Properties
Accessible surface: 580.915	Positive charged surface: 413.246	Negative charged surface: 167.669	Volume: 317.625
Hydrophobic surface: 459.103	Hydrophilic surface: 121.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.