MMsINC Database Search


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MMsINC code: MMs00001208

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

o1c2cc([nH]c2cc1)C(OC)=O

InChI:

InChI=1/C8H7NO3/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0707 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -1.77688	SlogP: 1.5475	Reactive groups: 0

Topological Properties
Globularity: 0.00965152	Sterimol/B1: 2.37472	Sterimol/B2: 2.37537	Sterimol/B3: 3.09284
Sterimol/B4: 4.40845	Sterimol/L: 12.3906

Surface and Volume Properties
Accessible surface: 347.711	Positive charged surface: 205.367	Negative charged surface: 142.344	Volume: 146.375
Hydrophobic surface: 260.046	Hydrophilic surface: 87.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.