MMsINC Database Search


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MMsINC code: MMs02116206

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C(C1CC1)c1cc([nH]c1)C(=O)[O-]

InChI:

InChI=1/C9H9NO3/c11-8(5-1-2-5)6-3-7(9(12)13)10-4-6/h3-5,10H,1-2H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.642 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -0.82464	SlogP: -0.0291	Reactive groups: 0

Topological Properties
Globularity: 0.0465556	Sterimol/B1: 2.90005	Sterimol/B2: 2.92122	Sterimol/B3: 3.17389
Sterimol/B4: 4.38784	Sterimol/L: 12.3211

Surface and Volume Properties
Accessible surface: 364.921	Positive charged surface: 183.96	Negative charged surface: 180.961	Volume: 162.5
Hydrophobic surface: 150.741	Hydrophilic surface: 214.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02116205
KEYORGANICS-ZINC04014519