MMsINC Database Search


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MMsINC code: MMs01535992

Type: Neutral
Formula: C₁₁H₉O₃-

SMILES:

o1c2c(cc1CCC(=O)[O-])cccc2

InChI:

InChI=1/C11H10O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5725 kcal/mol

Physical Properties
Molecular Weight: 189.19 g/mol	logS: -3.15637	SlogP: 1.11527	Reactive groups: 0

Topological Properties
Globularity: 0.0482919	Sterimol/B1: 2.97943	Sterimol/B2: 3.19548	Sterimol/B3: 3.35848
Sterimol/B4: 4.61094	Sterimol/L: 13.2577

Surface and Volume Properties
Accessible surface: 391.324	Positive charged surface: 206.692	Negative charged surface: 179.029	Volume: 179.375
Hydrophobic surface: 285.893	Hydrophilic surface: 105.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

MMs01535993
ENAMINE-ZINC04218924