MMsINC Database Search


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MMsINC code: MMs02250818

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

O(Cc1[nH]c(C(OCC)=O)c(C)c1CCC(O)=O)C(=O)C

InChI:

InChI=1/C14H19NO6/c1-4-20-14(19)13-8(2)10(5-6-12(17)18)11(15-13)7-21-9(3)16/h15H,4-7H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4848 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -1.30523	SlogP: 1.84649	Reactive groups: 0

Topological Properties
Globularity: 0.052591	Sterimol/B1: 2.89239	Sterimol/B2: 3.19625	Sterimol/B3: 4.92871
Sterimol/B4: 7.68448	Sterimol/L: 16.0581

Surface and Volume Properties
Accessible surface: 570.658	Positive charged surface: 371.048	Negative charged surface: 199.61	Volume: 276.875
Hydrophobic surface: 334.369	Hydrophilic surface: 236.289

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02250819
NCID-ZINC01596861