MMsINC Database Search


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

MMsINC code: MMs02285722

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C1CCC(=O)CC1C(O)=O

InChI:

InChI=1/C14H16O4/c1-18-11-5-2-9(3-6-11)12-7-4-10(15)8-13(12)14(16)17/h2-3,5-6,12-13H,4,7-8H2,1H3,(H,16,17)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9259 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -1.54297	SlogP: 2.2326	Reactive groups: 0

Topological Properties
Globularity: 0.135104	Sterimol/B1: 3.50716	Sterimol/B2: 3.79347	Sterimol/B3: 3.89964
Sterimol/B4: 4.72648	Sterimol/L: 14.0614

Surface and Volume Properties
Accessible surface: 445.4	Positive charged surface: 303.429	Negative charged surface: 141.971	Volume: 232.5
Hydrophobic surface: 331.623	Hydrophilic surface: 113.777

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

MMs02285723
NCID-ZINC01644697