MMsINC Database Search


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MMsINC code: MMs00126080

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

Oc1cc(ccc1O)-c1[nH+]cccc1[O-]

InChI:

InChI=1/C11H9NO3/c13-8-4-3-7(6-10(8)15)11-9(14)2-1-5-12-11/h1-6,13-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5597 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -1.67213	SlogP: 1.7227	Reactive groups: 0

Topological Properties
Globularity: 0.0403098	Sterimol/B1: 2.55138	Sterimol/B2: 3.17302	Sterimol/B3: 3.53211
Sterimol/B4: 4.58787	Sterimol/L: 12.6443

Surface and Volume Properties
Accessible surface: 390.813	Positive charged surface: 230.002	Negative charged surface: 158.297	Volume: 184
Hydrophobic surface: 223.12	Hydrophilic surface: 167.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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: no related molecules available.