MMsINC Database Search


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MMsINC code: MMs02841556

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1ccc(N(O)C(=O)C)cc1

InChI:

InChI=1/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3707 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.03577	SlogP: 1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0641093	Sterimol/B1: 2.78873	Sterimol/B2: 3.06634	Sterimol/B3: 3.4309
Sterimol/B4: 3.95457	Sterimol/L: 11.6358

Surface and Volume Properties
Accessible surface: 351.431	Positive charged surface: 203.758	Negative charged surface: 147.673	Volume: 154.125
Hydrophobic surface: 224.484	Hydrophilic surface: 126.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.