MMsINC Database Search


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MMsINC code: MMs02911238

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

Oc1cc(NC(=O)CC(NCCO)C(O)=O)ccc1

InChI:

InChI=1/C12H16N2O5/c15-5-4-13-10(12(18)19)7-11(17)14-8-2-1-3-9(16)6-8/h1-3,6,10,13,15-16H,4-5,7H2,(H,14,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7917 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -0.66718	SlogP: -0.2441	Reactive groups: 0

Topological Properties
Globularity: 0.0378288	Sterimol/B1: 2.85599	Sterimol/B2: 3.1042	Sterimol/B3: 3.55197
Sterimol/B4: 6.81079	Sterimol/L: 14.0478

Surface and Volume Properties
Accessible surface: 501.869	Positive charged surface: 346.51	Negative charged surface: 155.359	Volume: 243.625
Hydrophobic surface: 275.894	Hydrophilic surface: 225.975

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.