MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02268191

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O(C(=O)C1=CC(CC1)C(CC(=O)CC(O)=O)C)CC

InChI:

InChI=1/C14H20O5/c1-3-19-14(18)11-5-4-10(7-11)9(2)6-12(15)8-13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9883 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.26526	SlogP: 1.9559	Reactive groups: 1

Topological Properties
Globularity: 0.0859987	Sterimol/B1: 2.3811	Sterimol/B2: 3.29682	Sterimol/B3: 4.66911
Sterimol/B4: 5.72186	Sterimol/L: 17.4797

Surface and Volume Properties
Accessible surface: 530.802	Positive charged surface: 363.618	Negative charged surface: 167.184	Volume: 260.625
Hydrophobic surface: 322.593	Hydrophilic surface: 208.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02268192
NCID-ZINC01619846