MMsINC Database Search


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MMsINC code: MMs03033694

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1c2[nH]ccc2ccc1OC

InChI:

InChI=1/C10H11NO2/c1-12-8-4-3-7-5-6-11-9(7)10(8)13-2/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5361 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.77554	SlogP: 2.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0407545	Sterimol/B1: 2.34349	Sterimol/B2: 2.63396	Sterimol/B3: 3.96579
Sterimol/B4: 5.97541	Sterimol/L: 11.914

Surface and Volume Properties
Accessible surface: 380.133	Positive charged surface: 272.361	Negative charged surface: 101.233	Volume: 175.125
Hydrophobic surface: 318.69	Hydrophilic surface: 61.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.