MMsINC Database Search


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MMsINC code: MMs00342591

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O=C1c2c([nH]c(C(OCC)=O)c2C)CC(C)C1C(OC)=O

InChI:

InChI=1/C15H19NO5/c1-5-21-15(19)12-8(3)11-9(16-12)6-7(2)10(13(11)17)14(18)20-4/h7,10,16H,5-6H2,1-4H3/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9037 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.37377	SlogP: 1.66389	Reactive groups: 0

Topological Properties
Globularity: 0.0430287	Sterimol/B1: 3.1718	Sterimol/B2: 3.50352	Sterimol/B3: 3.6895
Sterimol/B4: 5.41218	Sterimol/L: 17.3147

Surface and Volume Properties
Accessible surface: 527.995	Positive charged surface: 390.502	Negative charged surface: 137.493	Volume: 274.625
Hydrophobic surface: 373.52	Hydrophilic surface: 154.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.