MMsINC Database Search


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MMsINC code: MMs00070576

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C11H11NO4/c13-9-3-1-8(2-4-9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6468 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -0.90211	SlogP: 0.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0312391	Sterimol/B1: 2.65171	Sterimol/B2: 2.85847	Sterimol/B3: 2.98237
Sterimol/B4: 5.4669	Sterimol/L: 14.0034

Surface and Volume Properties
Accessible surface: 407.427	Positive charged surface: 244.522	Negative charged surface: 162.905	Volume: 198.375
Hydrophobic surface: 229.839	Hydrophilic surface: 177.588

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

MMs00070577
ASINEX-ZINC00078071