MMsINC Database Search


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

MMsINC code: MMs00913549

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CCC(C(O)=O)C)CC

InChI:

InChI=1/C15H19NO5/c1-3-21-15(20)11-6-4-5-7-12(11)16-13(17)9-8-10(2)14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2548 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.45913	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0250756	Sterimol/B1: 2.52026	Sterimol/B2: 2.558	Sterimol/B3: 3.42744
Sterimol/B4: 8.88322	Sterimol/L: 17.082

Surface and Volume Properties
Accessible surface: 562.031	Positive charged surface: 370.604	Negative charged surface: 191.427	Volume: 279.25
Hydrophobic surface: 368.263	Hydrophilic surface: 193.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00913550
CHEMDIV-ZINC03646771