MMsINC Database Search


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

MMsINC code: MMs01786456

Type: Ionized
Formula: C₂₁H₂₂NO₆-

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCCCC(=O)[O-])C1=O

InChI:

InChI=1/C21H23NO6/c1-11-10-27-19-13(3)20-16(9-15(11)19)12(2)14(21(26)28-20)6-7-17(23)22-8-4-5-18(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1062 kcal/mol

Physical Properties
Molecular Weight: 384.408 g/mol	logS: -5.15365	SlogP: 2.16864	Reactive groups: 0

Topological Properties
Globularity: 0.0456937	Sterimol/B1: 2.02419	Sterimol/B2: 4.16305	Sterimol/B3: 4.51306
Sterimol/B4: 8.08215	Sterimol/L: 21.6001

Surface and Volume Properties
Accessible surface: 675.215	Positive charged surface: 406.27	Negative charged surface: 263.422	Volume: 361.25
Hydrophobic surface: 474.123	Hydrophilic surface: 201.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01786455
IBS-ZINC02106499