MMsINC Database Search


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MMsINC code: MMs00846911

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1cc(N2CCCC2=O)ccc1C(O)=O

InChI:

InChI=1/C11H11NO4/c13-9-6-7(3-4-8(9)11(15)16)12-5-1-2-10(12)14/h3-4,6,13H,1-2,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9086 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.32096	SlogP: 1.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0250234	Sterimol/B1: 2.47652	Sterimol/B2: 2.59836	Sterimol/B3: 3.02866
Sterimol/B4: 5.32074	Sterimol/L: 13.0704

Surface and Volume Properties
Accessible surface: 405.984	Positive charged surface: 261.094	Negative charged surface: 144.89	Volume: 195
Hydrophobic surface: 237.049	Hydrophilic surface: 168.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00846912
CHEMDIV-ZINC00257834