MMsINC Database Search


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MMsINC code: MMs02240326

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O1c2c(ccc(OCC(O)CNC(C)C)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C18H23NO5/c1-10(2)19-8-13(21)9-23-15-6-5-14-11(3)7-16(22)24-18(14)17(15)12(4)20/h5-7,10,13,19,21H,8-9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5179 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.68287	SlogP: 1.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0300687	Sterimol/B1: 2.00104	Sterimol/B2: 3.3377	Sterimol/B3: 3.49527
Sterimol/B4: 8.43248	Sterimol/L: 18.2515

Surface and Volume Properties
Accessible surface: 599.813	Positive charged surface: 390.29	Negative charged surface: 209.523	Volume: 323.25
Hydrophobic surface: 413.018	Hydrophilic surface: 186.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02240327
NCID-ZINC01583466