MMsINC Database Search


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

MMsINC code: MMs00778991

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C15H21NO5/c1-9(2)7-11(15(18)19)16-14(17)10-5-6-12(20-3)13(8-10)21-4/h5-6,8-9,11H,7H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6981 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -3.18703	SlogP: 1.9329	Reactive groups: 0

Topological Properties
Globularity: 0.123291	Sterimol/B1: 2.45208	Sterimol/B2: 4.65519	Sterimol/B3: 4.81689
Sterimol/B4: 6.41113	Sterimol/L: 14.5509

Surface and Volume Properties
Accessible surface: 557.811	Positive charged surface: 396.882	Negative charged surface: 160.929	Volume: 285.125
Hydrophobic surface: 386.129	Hydrophilic surface: 171.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00778992
CHEMBRIDGE-ZINC04704052