MMsINC Database Search


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MMsINC code: MMs03787056

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)CC(O)=O

InChI:

InChI=1/C11H9NO4/c13-8(5-9(14)15)10-6-3-1-2-4-7(6)12-11(10)16/h1-4,12,16H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7391 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.80676	SlogP: 1.5309	Reactive groups: 0

Topological Properties
Globularity: 0.010067	Sterimol/B1: 2.23717	Sterimol/B2: 2.47856	Sterimol/B3: 2.51047
Sterimol/B4: 6.00703	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 402.062	Positive charged surface: 215.956	Negative charged surface: 180.262	Volume: 190.5
Hydrophobic surface: 216.659	Hydrophilic surface: 185.403

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03787057
PUBCHEM-ZINC06536110