MMsINC Database Search


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MMsINC code: MMs01885426

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CN1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H23NO5/c1-3-24-19(23)13-6-8-20(9-7-13)11-14-10-17(22)25-18-12(2)16(21)5-4-15(14)18/h4-5,10,13,21H,3,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.582 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.52124	SlogP: 2.27812	Reactive groups: 0

Topological Properties
Globularity: 0.0998958	Sterimol/B1: 2.56099	Sterimol/B2: 4.12564	Sterimol/B3: 4.61541
Sterimol/B4: 8.02509	Sterimol/L: 16.2634

Surface and Volume Properties
Accessible surface: 598.778	Positive charged surface: 414.846	Negative charged surface: 183.932	Volume: 325.75
Hydrophobic surface: 433.988	Hydrophilic surface: 164.79

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

MMs01885427
IBS-ZINC04340523