MMsINC Database Search


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MMsINC code: MMs03090453

Type: Neutral
Formula: C₁₂H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)CCC(N)C(O)=O)CC1CC1=C

InChI:

InChI=1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6987 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -0.65157	SlogP: -0.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0887788	Sterimol/B1: 2.33897	Sterimol/B2: 2.69808	Sterimol/B3: 4.46116
Sterimol/B4: 8.58696	Sterimol/L: 14.6891

Surface and Volume Properties
Accessible surface: 518.457	Positive charged surface: 325.811	Negative charged surface: 192.646	Volume: 254.5
Hydrophobic surface: 221.076	Hydrophilic surface: 297.381

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03090454
PUBCHEM-ZINC04097500