MMsINC Database Search


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MMsINC code: MMs00059322

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CCC(O)=O

InChI:

InChI=1/C12H11NO4/c14-10(15)6-5-8-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-4,13H,5-6H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1956 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.70989	SlogP: 1.88327	Reactive groups: 0

Topological Properties
Globularity: 0.0598602	Sterimol/B1: 2.52273	Sterimol/B2: 2.71926	Sterimol/B3: 3.04011
Sterimol/B4: 8.05058	Sterimol/L: 12.7205

Surface and Volume Properties
Accessible surface: 427.877	Positive charged surface: 241.426	Negative charged surface: 182.298	Volume: 210.5
Hydrophobic surface: 217.154	Hydrophilic surface: 210.723

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00059323
ASINEX-ZINC00013213